tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid

C13H24N2O6 — CID 154705936

IUPACtert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC1.O=C(O)C(=O)O
InChIInChI=1S/C11H22N2O2.C2H2O4/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;3-1(4)2(5)6/h9,12H,4-8H2,1-3H3,(H,13,14);(H,3,4)(H,5,6)/t9-;/m0./s1
InChIKeyOWLYKXHCOXPUKJ-FVGYRXGTSA-N
MW304.34 g/mol
LogP0.81
Rot. Bonds1

About tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid

tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid (PubChem CID 154705936) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
PubChem CID154705936
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Nametert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCNC1.O=C(O)C(=O)O
InChIInChI=1S/C11H22N2O2.C2H2O4/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;3-1(4)2(5)6/h9,12H,4-8H2,1-3H3,(H,13,14);(H,3,4)(H,5,6)/t9-;/m0./s1
InChIKeyOWLYKXHCOXPUKJ-FVGYRXGTSA-N
XLogP0.81
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-[[(3R)-piperidin-3-yl]amino]carbamate
CID 71023711
tert-butyl N-(4-hydroxypiperidin-3-yl)carbamate;oxalic acid
CID 138108864
tert-butyl N-[2-(pyrrolidin-3-ylamino)cycloheptyl]carbamate
CID 107244169
tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid
CID 159864662
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
CID 70113833
[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69017541
tert-butyl N-[(3R,4S)-3-hydroxypiperidin-4-yl]carbamate;carbamic acid
CID 69182337
tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate
CID 107244081
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid?
The IUPAC name of tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid (CID 154705936) is tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid.
What is the SMILES notation for tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid?
The canonical SMILES for tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid is CC(C)(C)OC(=O)N[C@H]1CCCCNC1.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid?
The InChIKey is OWLYKXHCOXPUKJ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H22N2O2.C2H2O4/c1-11(2,3)15-10(14)13-9-6-4-5-7-12-8-9;3-1(4)2(5)6/h9,12H,4-8H2,1-3H3,(H,13,14);(H,3,4)(H,5,6)/t9-;/m0./s1.
What are the key properties of tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid?
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid has a molecular weight of 304.34 g/mol, XLogP of 0.81, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid is sourced from PubChem (CID 154705936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).