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

C18H25NO5S — CID 86596963

IUPACbenzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
SMILESCC(C)S(=O)(=O)C[C@@H]1CC(=O)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5S/c1-13(2)25(22,23)12-15-10-16(20)8-9-17(15)19-18(21)24-11-14-6-4-3-5-7-14/h3-7,13,15,17H,8-12H2,1-2H3,(H,19,21)/t15-,17-/m0/s1
InChIKeyMOXXGJPVEPZCME-RDJZCZTQSA-N
MW367.47 g/mol
LogP2.47
Rot. Bonds6

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

benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate (PubChem CID 86596963) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
PubChem CID86596963
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Namebenzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
SMILESCC(C)S(=O)(=O)C[C@@H]1CC(=O)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO5S/c1-13(2)25(22,23)12-15-10-16(20)8-9-17(15)19-18(21)24-11-14-6-4-3-5-7-14/h3-7,13,15,17H,8-12H2,1-2H3,(H,19,21)/t15-,17-/m0/s1
InChIKeyMOXXGJPVEPZCME-RDJZCZTQSA-N
XLogP2.47
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1S,2R,4R)-4-amino-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate
CID 86596959
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
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
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
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
trans-benzyl (1S,2R)-2-(methylsulfonyloxymethyl)-4-oxocyclohexane-1-carboxylate
CID 87766622
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(methylsulfonylmethyl)cyclohexyl]carbamate
CID 69285763
benzyl N-(3-oxocyclobutyl)carbamate;methane;3-oxocyclobutane-1-carboxylic acid
CID 158931508

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate (CID 86596963) is benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate is CC(C)S(=O)(=O)C[C@@H]1CC(=O)CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
The InChIKey is MOXXGJPVEPZCME-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-13(2)25(22,23)12-15-10-16(20)8-9-17(15)19-18(21)24-11-14-6-4-3-5-7-14/h3-7,13,15,17H,8-12H2,1-2H3,(H,19,21)/t15-,17-/m0/s1.
What are the key properties of benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate?
benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate has a molecular weight of 367.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2R)-4-oxo-2-(propan-2-ylsulfonylmethyl)cyclohexyl]carbamate is sourced from PubChem (CID 86596963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).