tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine

C96H193N19O18 — CID 157216314

IUPACtert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CC(C)(C)OC(=O)N[C@@H]1CCCCNC1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)(C)OC(=O)N[C@@H]1CCCNCC1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.CC(C)(C)OC(=O)N[C@H]1CCCCNC1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.CC(C)(C)OC(=O)N[C@H]1CCCNCC1.CC(C)(C)OC(=O)N[C@H]1CCNC1.CC1CNC1
InChIInChI=1S/4C11H22N2O2.3C10H20N2O2.2C9H18N2O2.C4H9N/c2*1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9;2*1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;2*1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-4-2-5-3-4/h4*9,12H,4-8H2,1-3H3,(H,13,14);3*8,11H,4-7H2,1-3H3,(H,12,13);2*7,10H,4-6H2,1-3H3,(H,11,12);4-5H,2-3H2,1H3/t4*9-;;2*8-;2*7-;/m1010.1010./s1
InChIKeyASLOBJQEDXFCOE-NCMXZVHRSA-N
MW1901.71 g/mol
LogP12.37
Rot. Bonds9

About tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine

tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine (PubChem CID 157216314) has the molecular formula C96H193N19O18 and a molecular weight of 1901.71 g/mol. Its IUPAC name is tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine.

Molecular Properties

Compound Nametert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
PubChem CID157216314
Molecular FormulaC96H193N19O18
Molecular Weight1901.71 g/mol
Exact Mass1900.48
IUPAC Nametert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
SMILESCC(C)(C)OC(=O)NC1CCNCC1.CC(C)(C)OC(=O)N[C@@H]1CCCCNC1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)(C)OC(=O)N[C@@H]1CCCNCC1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.CC(C)(C)OC(=O)N[C@H]1CCCCNC1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.CC(C)(C)OC(=O)N[C@H]1CCCNCC1.CC(C)(C)OC(=O)N[C@H]1CCNC1.CC1CNC1
InChIInChI=1S/4C11H22N2O2.3C10H20N2O2.2C9H18N2O2.C4H9N/c2*1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9;2*1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;2*1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-4-2-5-3-4/h4*9,12H,4-8H2,1-3H3,(H,13,14);3*8,11H,4-7H2,1-3H3,(H,12,13);2*7,10H,4-6H2,1-3H3,(H,11,12);4-5H,2-3H2,1H3/t4*9-;;2*8-;2*7-;/m1010.1010./s1
InChIKeyASLOBJQEDXFCOE-NCMXZVHRSA-N
XLogP12.37
TPSA465.27 Ų
H-Bond Donors19
H-Bond Acceptors28
Rotatable Bonds9
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001901.71
LogP ≤ 512.37
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine with MolForge

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Related Compounds

tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate
CID 107244081
tert-butyl N-[2-(pyrrolidin-3-ylamino)cycloheptyl]carbamate
CID 107244169
tert-butyl N-[[(3R)-piperidin-3-yl]amino]carbamate
CID 71023711
tert-butyl N-[4-(piperidin-3-ylmethylamino)cyclohexyl]carbamate
CID 107241698
tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
CID 70113833
tert-butyl N-[azetidin-3-yl(piperidin-3-yl)methyl]carbamate
CID 52911112
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-3-ylacetate
CID 133063896
tert-butyl N-[[2-(piperidin-3-ylamino)cyclohexyl]methyl]carbamate
CID 107251407
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]cyclohexyl]carbamate
CID 107252441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine?
The IUPAC name of tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine (CID 157216314) is tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine.
What is the SMILES notation for tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine?
The canonical SMILES for tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine is CC(C)(C)OC(=O)NC1CCNCC1.CC(C)(C)OC(=O)N[C@@H]1CCCCNC1.CC(C)(C)OC(=O)N[C@@H]1CCCNC1.CC(C)(C)OC(=O)N[C@@H]1CCCNCC1.CC(C)(C)OC(=O)N[C@@H]1CCNC1.CC(C)(C)OC(=O)N[C@H]1CCCCNC1.CC(C)(C)OC(=O)N[C@H]1CCCNC1.CC(C)(C)OC(=O)N[C@H]1CCCNCC1.CC(C)(C)OC(=O)N[C@H]1CCNC1.CC1CNC1.
What is the InChIKey of tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine?
The InChIKey is ASLOBJQEDXFCOE-NCMXZVHRSA-N. The full InChI is InChI=1S/4C11H22N2O2.3C10H20N2O2.2C9H18N2O2.C4H9N/c2*1-11(2,3)15-10(14)13-9-5-4-7-12-8-6-9;2*1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;2*1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;2*1-9(2,3)13-8(12)11-7-4-5-10-6-7;1-4-2-5-3-4/h4*9,12H,4-8H2,1-3H3,(H,13,14);3*8,11H,4-7H2,1-3H3,(H,12,13);2*7,10H,4-6H2,1-3H3,(H,11,12);4-5H,2-3H2,1H3/t4*9-;;2*8-;2*7-;/m1010.1010./s1.
What are the key properties of tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine?
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine has a molecular weight of 1901.71 g/mol, XLogP of 12.37, 9 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine is sourced from PubChem (CID 157216314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).