prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate

C20H20ClNO4 — CID 132969674

IUPACprop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO4/c1-2-11-25-19(23)18(16-9-6-10-17(21)12-16)13-22-20(24)26-14-15-7-4-3-5-8-15/h2-10,12,18H,1,11,13-14H2,(H,22,24)/t18-/m0/s1
InChIKeyKCMNFFUJJMSVDC-SFHVURJKSA-N
MW373.84 g/mol
LogP4.08
Rot. Bonds8

About prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate

prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 132969674) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
PubChem CID132969674
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Nameprop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClNO4/c1-2-11-25-19(23)18(16-9-6-10-17(21)12-16)13-22-20(24)26-14-15-7-4-3-5-8-15/h2-10,12,18H,1,11,13-14H2,(H,22,24)/t18-/m0/s1
InChIKeyKCMNFFUJJMSVDC-SFHVURJKSA-N
XLogP4.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.08
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 N-[1-(3-chlorophenyl)but-3-enyl]carbamate
CID 11438457
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
prop-2-enyl (2R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 40626177
benzyl N-[3-[3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855447
benzyl 3-(3-aminopropanoylamino)-2-phenylpropanoate
CID 19926320
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
benzyl N-[(2S)-2-cyclohexylpent-4-enyl]carbamate
CID 160872437
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
benzyl N-[2-(benzhydrylamino)ethyl]carbamate
CID 139788577

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate (CID 132969674) is prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@@H](CNC(=O)OCc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is KCMNFFUJJMSVDC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-2-11-25-19(23)18(16-9-6-10-17(21)12-16)13-22-20(24)26-14-15-7-4-3-5-8-15/h2-10,12,18H,1,11,13-14H2,(H,22,24)/t18-/m0/s1.
What are the key properties of prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate?
prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 373.84 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-(3-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 132969674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).