benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate

C18H28N2O4S — CID 86596959

IUPACbenzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
SMILESCC(C)S(=O)(=O)C[C@@H]1C[C@H](N)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4S/c1-13(2)25(22,23)12-15-10-16(19)8-9-17(15)20-18(21)24-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,19H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1
InChIKeyWLPHCWFBKYXTFO-BBWFWOEESA-N
MW368.50 g/mol
LogP2.23
Rot. Bonds6

About benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate

benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate (PubChem CID 86596959) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
PubChem CID86596959
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Namebenzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
SMILESCC(C)S(=O)(=O)C[C@@H]1C[C@H](N)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4S/c1-13(2)25(22,23)12-15-10-16(19)8-9-17(15)20-18(21)24-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,19H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1
InChIKeyWLPHCWFBKYXTFO-BBWFWOEESA-N
XLogP2.23
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
CID 86596963
benzyl N-[(1S,2R,4R)-2-(propan-2-ylsulfonylmethyl)-4-[5-(trifluoromethyl)tetrazol-1-yl]cyclohexyl]carbamate
CID 91037683
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
cis-(1S,2R)-2-amino-N-propan-2-ylcyclobutane-1-carboxamide;cis-(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 158242863
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate (CID 86596959) is benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate is CC(C)S(=O)(=O)C[C@@H]1C[C@H](N)CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
The InChIKey is WLPHCWFBKYXTFO-BBWFWOEESA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-13(2)25(22,23)12-15-10-16(19)8-9-17(15)20-18(21)24-11-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12,19H2,1-2H3,(H,20,21)/t15-,16+,17-/m0/s1.
What are the key properties of benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate has a molecular weight of 368.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate is sourced from PubChem (CID 86596959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).