benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate

C16H17NO3 — CID 102346880

IUPACbenzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate
SMILESC=C[C@@H]1C=CC=C[C@H]1N(O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO3/c1-2-14-10-6-7-11-15(14)17(19)16(18)20-12-13-8-4-3-5-9-13/h2-11,14-15,19H,1,12H2/t14-,15-/m1/s1
InChIKeyKKGMPUALZRAXIE-HUUCEWRRSA-N
MW271.32 g/mol
LogP3.31
Rot. Bonds4

About benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate

benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate (PubChem CID 102346880) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate
PubChem CID102346880
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namebenzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate
SMILESC=C[C@@H]1C=CC=C[C@H]1N(O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17NO3/c1-2-14-10-6-7-11-15(14)17(19)16(18)20-12-13-8-4-3-5-9-13/h2-11,14-15,19H,1,12H2/t14-,15-/m1/s1
InChIKeyKKGMPUALZRAXIE-HUUCEWRRSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-phenylethyl)-N-prop-2-enylcarbamate
CID 102443361
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
benzyl N-[(1R,2R)-2-formylcyclopentyl]-N-hydroxycarbamate
CID 71733448
benzyl but-3-enoate
CID 11019385
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(cyclopropen-1-ylmethyl)-N-prop-2-enylcarbamate
CID 143655174
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
2-[phenylmethoxycarbonyl(prop-2-enyl)amino]pent-4-enoic acid
CID 70560265
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate?
The IUPAC name of benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate (CID 102346880) is benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate.
What is the SMILES notation for benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate?
The canonical SMILES for benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate is C=C[C@@H]1C=CC=C[C@H]1N(O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate?
The InChIKey is KKGMPUALZRAXIE-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-14-10-6-7-11-15(14)17(19)16(18)20-12-13-8-4-3-5-9-13/h2-11,14-15,19H,1,12H2/t14-,15-/m1/s1.
What are the key properties of benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate?
benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate has a molecular weight of 271.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,6R)-6-ethenylcyclohexa-2,4-dien-1-yl]-N-hydroxycarbamate is sourced from PubChem (CID 102346880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).