benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate

C15H19NO3 — CID 10956332

IUPACbenzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate
SMILESC[C@]1(O)CC=CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(18)10-6-5-9-13(15)16-14(17)19-11-12-7-3-2-4-8-12/h2-8,13,18H,9-11H2,1H3,(H,16,17)/t13-,15-/m0/s1
InChIKeyNGACEVITERRLGC-ZFWWWQNUSA-N
MW261.32 g/mol
LogP2.38
Rot. Bonds3

About benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate

benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate (PubChem CID 10956332) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate
PubChem CID10956332
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebenzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate
SMILESC[C@]1(O)CC=CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-15(18)10-6-5-9-13(15)16-14(17)19-11-12-7-3-2-4-8-12/h2-8,13,18H,9-11H2,1H3,(H,16,17)/t13-,15-/m0/s1
InChIKeyNGACEVITERRLGC-ZFWWWQNUSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622775
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 118663296
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
[(1S,6R)-6-(phenylmethoxycarbonylamino)cyclohex-3-en-1-yl]methyl acetate
CID 14320491

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate (CID 10956332) is benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate is C[C@]1(O)CC=CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate?
The InChIKey is NGACEVITERRLGC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(18)10-6-5-9-13(15)16-14(17)19-11-12-7-3-2-4-8-12/h2-8,13,18H,9-11H2,1H3,(H,16,17)/t13-,15-/m0/s1.
What are the key properties of benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate?
benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate has a molecular weight of 261.32 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 10956332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).