tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate

C17H22N2O3 — CID 878364

IUPACtert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1=CC(=O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)19-18-14-9-13(10-15(20)11-14)12-7-5-4-6-8-12/h4-8,11,13,18H,9-10H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyCVBOQRBJUWVITA-CYBMUJFWSA-N
MW302.37 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate

tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate (PubChem CID 878364) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
PubChem CID878364
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nametert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1=CC(=O)C[C@H](c2ccccc2)C1
InChIInChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)19-18-14-9-13(10-15(20)11-14)12-7-5-4-6-8-12/h4-8,11,13,18H,9-10H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyCVBOQRBJUWVITA-CYBMUJFWSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5R)-3-oxo-5-phenylcyclohexen-1-yl]benzohydrazide
CID 1274909
tert-butyl N-[5-(2-methoxyphenyl)-3-oxocyclohexen-1-yl]carbamate
CID 171489343
(5S)-3-(4-acetylanilino)-5-phenylcyclohex-2-en-1-one
CID 40511472
(5R)-3-[6-[[(5S)-3-oxo-5-phenylcyclohexen-1-yl]amino]hexylamino]-5-phenylcyclohex-2-en-1-one
CID 99641197
methyl 2-[(5S)-3-oxo-5-phenylcyclohexen-1-yl]acetate
CID 129404051
tert-butyl N-(2-oxo-5-phenylpiperidin-3-yl)carbamate
CID 123848326
5-phenyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 2884499
tert-butyl (6S)-2-acetyl-4-oxo-6-phenylcyclohex-2-ene-1-carboxylate
CID 101223448
(5S)-3-[(4-methylpiperazin-1-yl)amino]-5-phenylcyclohex-2-en-1-one
CID 7279343
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
2,6-dichloro-4-methyl-N'-(3-oxo-5-phenylcyclohexen-1-yl)benzenesulfonohydrazide
CID 3125271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate (CID 878364) is tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate is CC(C)(C)OC(=O)NNC1=CC(=O)C[C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate?
The InChIKey is CVBOQRBJUWVITA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-17(2,3)22-16(21)19-18-14-9-13(10-15(20)11-14)12-7-5-4-6-8-12/h4-8,11,13,18H,9-10H2,1-3H3,(H,19,21)/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate?
tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate has a molecular weight of 302.37 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5R)-3-oxo-5-phenylcyclohexen-1-yl]amino]carbamate is sourced from PubChem (CID 878364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).