benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C39H59N3O9 — CID 162036532

IUPACbenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H21NO2.C14H20N2O2.C10H18O5/c1-12-6-5-9-14(10-12)16-15(17)18-11-13-7-3-2-4-8-13;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,16,17);1-3,5-6,12-13H,4,7-10,15H2,(H,16,17);1-6H3/t12-,14+;12-,13+;/m11./s1
InChIKeyYWSLEZFYSAOXOH-OJKBHAAGSA-N
MW713.91 g/mol
LogP8.55
Rot. Bonds6

About benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 162036532) has the molecular formula C39H59N3O9 and a molecular weight of 713.91 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID162036532
Molecular FormulaC39H59N3O9
Molecular Weight713.91 g/mol
Exact Mass713.43
IUPAC Namebenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H21NO2.C14H20N2O2.C10H18O5/c1-12-6-5-9-14(10-12)16-15(17)18-11-13-7-3-2-4-8-13;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,16,17);1-3,5-6,12-13H,4,7-10,15H2,(H,16,17);1-6H3/t12-,14+;12-,13+;/m11./s1
InChIKeyYWSLEZFYSAOXOH-OJKBHAAGSA-N
XLogP8.55
TPSA164.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.91
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl [3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylarsanylformate
CID 173258206
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
cis-methyl (1S,3R)-3-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 124632395
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-[(3-methylcyclohexyl)methyl]carbamate
CID 130157820
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 162036532) is benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.C[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is YWSLEZFYSAOXOH-OJKBHAAGSA-N. The full InChI is InChI=1S/C15H21NO2.C14H20N2O2.C10H18O5/c1-12-6-5-9-14(10-12)16-15(17)18-11-13-7-3-2-4-8-13;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h2-4,7-8,12,14H,5-6,9-11H2,1H3,(H,16,17);1-3,5-6,12-13H,4,7-10,15H2,(H,16,17);1-6H3/t12-,14+;12-,13+;/m11./s1.
What are the key properties of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 713.91 g/mol, XLogP of 8.55, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-methylcyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 162036532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).