[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate

C20H27NO4 — CID 121423994

IUPAC[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate
SMILESC=CC[C@]1(CNC(=O)OCc2ccccc2)CCCC[C@@H]1OC(C)=O
InChIInChI=1S/C20H27NO4/c1-3-12-20(13-8-7-11-18(20)25-16(2)22)15-21-19(23)24-14-17-9-5-4-6-10-17/h3-6,9-10,18H,1,7-8,11-15H2,2H3,(H,21,23)/t18-,20+/m0/s1
InChIKeyNXDLLKOMSLCMPF-AZUAARDMSA-N
MW345.44 g/mol
LogP3.98
Rot. Bonds7

About [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate

[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate (PubChem CID 121423994) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate
PubChem CID121423994
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate
SMILESC=CC[C@]1(CNC(=O)OCc2ccccc2)CCCC[C@@H]1OC(C)=O
InChIInChI=1S/C20H27NO4/c1-3-12-20(13-8-7-11-18(20)25-16(2)22)15-21-19(23)24-14-17-9-5-4-6-10-17/h3-6,9-10,18H,1,7-8,11-15H2,2H3,(H,21,23)/t18-,20+/m0/s1
InChIKeyNXDLLKOMSLCMPF-AZUAARDMSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl phenethylcarbamate
CID 4779135
Dibenzyl hexane-1,6-diylbiscarbamate
CID 262042
Methyl 3-([(benzyloxy)carbonyl]amino)propanoate
CID 376763
Mls002695168
CID 261192
Glycine, N-benzyloxycarbonyl-, decyl ester
CID 10497995
Carbamic acid, octyl-, (4-iodophenyl)methyl ester
CID 3051860
1-Propanol, 1-phenyl-3-piperidino-, ethylcarbamate, hydrobromide
CID 3056703
Tert-butyl 5-(((benzyloxy)carbonyl)amino)pentanoate
CID 10638439
tert-butyl N-(1-phenylmethoxypentadecyl)carbamate
CID 44322467
(2-fluorophenyl)methyl N-(6-phenylhexyl)carbamate
CID 73351939
1,3-diphenylpropyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951814
Carbamic acid, hexyl-, phenylmethyl ester
CID 9881161

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate?
The IUPAC name of [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate (CID 121423994) is [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate?
The canonical SMILES for [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate is C=CC[C@]1(CNC(=O)OCc2ccccc2)CCCC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate?
The InChIKey is NXDLLKOMSLCMPF-AZUAARDMSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-12-20(13-8-7-11-18(20)25-16(2)22)15-21-19(23)24-14-17-9-5-4-6-10-17/h3-6,9-10,18H,1,7-8,11-15H2,2H3,(H,21,23)/t18-,20+/m0/s1.
What are the key properties of [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate?
[(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate has a molecular weight of 345.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(phenylmethoxycarbonylaminomethyl)-2-prop-2-enylcyclohexyl] acetate is sourced from PubChem (CID 121423994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).