methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate

C14H16ClNO4 — CID 164901677

IUPACmethyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)N[C@H](Cc1ccc(OC)c(Cl)c1)C(=O)OC
InChIInChI=1S/C14H16ClNO4/c1-4-13(17)16-11(14(18)20-3)8-9-5-6-12(19-2)10(15)7-9/h4-7,11H,1,8H2,2-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQOJKCOGAFFPBTA-LLVKDONJSA-N
MW297.74 g/mol
LogP1.73
Rot. Bonds6

About methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate

methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate (PubChem CID 164901677) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
PubChem CID164901677
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namemethyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)N[C@H](Cc1ccc(OC)c(Cl)c1)C(=O)OC
InChIInChI=1S/C14H16ClNO4/c1-4-13(17)16-11(14(18)20-3)8-9-5-6-12(19-2)10(15)7-9/h4-7,11H,1,8H2,2-3H3,(H,16,17)/t11-/m1/s1
InChIKeyQOJKCOGAFFPBTA-LLVKDONJSA-N
XLogP1.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chloro-4-methoxyphenyl)-N-ethyl-2-(prop-2-enoylamino)propanamide
CID 123208959
methyl (2R)-2-[(2-chloroacetyl)amino]-3-(4-chloro-3-methoxyphenyl)propanoate
CID 69418402
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
(2S)-2-[[3-[[[3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoyl]amino]methyl]-4-hydroxy-3-methyl-2-oxobutyl]amino]-4,4-dimethylpentanoic acid
CID 139366673
2-[(3-chloro-4-methoxyphenyl)methyl]propanedioic acid
CID 82121039
methyl 3-(3-chloro-4-methoxyphenyl)-2-(dimethylaminomethylideneamino)propanoate
CID 91717893
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoic acid;methyl (2S)-2-[[(2S)-2-[[2-(3-chloro-4-prop-2-enoxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 88722035

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate?
The IUPAC name of methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate (CID 164901677) is methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate is C=CC(=O)N[C@H](Cc1ccc(OC)c(Cl)c1)C(=O)OC.
What is the InChIKey of methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate?
The InChIKey is QOJKCOGAFFPBTA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-4-13(17)16-11(14(18)20-3)8-9-5-6-12(19-2)10(15)7-9/h4-7,11H,1,8H2,2-3H3,(H,16,17)/t11-/m1/s1.
What are the key properties of methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate?
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate has a molecular weight of 297.74 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 164901677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).