2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

C19H22Cl2N2O5 — CID 11697646

IUPAC2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(C)C(=O)O)CC2)c(Cl)c1Cl
InChIInChI=1S/C19H22Cl2N2O5/c1-11(19(26)27)22-18(25)13-7-9-23(10-8-13)15(24)6-4-12-3-5-14(28-2)17(21)16(12)20/h3-6,11,13H,7-10H2,1-2H3,(H,22,25)(H,26,27)/b6-4+
InChIKeyXMCZYJYPJSYBTJ-GQCTYLIASA-N
MW429.30 g/mol
LogP2.84
Rot. Bonds6

About 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 11697646) has the molecular formula C19H22Cl2N2O5 and a molecular weight of 429.30 g/mol. Its IUPAC name is 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
PubChem CID11697646
Molecular FormulaC19H22Cl2N2O5
Molecular Weight429.30 g/mol
Exact Mass428.09
IUPAC Name2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(C)C(=O)O)CC2)c(Cl)c1Cl
InChIInChI=1S/C19H22Cl2N2O5/c1-11(19(26)27)22-18(25)13-7-9-23(10-8-13)15(24)6-4-12-3-5-14(28-2)17(21)16(12)20/h3-6,11,13H,7-10H2,1-2H3,(H,22,25)(H,26,27)/b6-4+
InChIKeyXMCZYJYPJSYBTJ-GQCTYLIASA-N
XLogP2.84
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-[(E)-3-(2,3-dichloro-4-ethoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 70339361
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfonylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11677290
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 11655826
(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 59990449
methyl (2S)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoate
CID 143005546
(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031148
1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]-N-[(2S,3S)-1,1-dihydroxy-3-methylpentan-2-yl]piperidine-4-carboxamide
CID 163473563
(2S)-2-[(1-benzoylpiperidine-4-carbonyl)amino]propanoic acid
CID 119238348
2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 11649416
methyl 2-[[1-[3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(phenylmethoxycarbonylamino)propanoate
CID 91438921
methyl (2S)-2-[[1-[(E)-3-(2,3-dichloro-4-methylsulfanylphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(2-oxopyrrolidin-1-yl)propanoate
CID 143005537
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 11697646) is 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is COc1ccc(/C=C/C(=O)N2CCC(C(=O)NC(C)C(=O)O)CC2)c(Cl)c1Cl.
What is the InChIKey of 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is XMCZYJYPJSYBTJ-GQCTYLIASA-N. The full InChI is InChI=1S/C19H22Cl2N2O5/c1-11(19(26)27)22-18(25)13-7-9-23(10-8-13)15(24)6-4-12-3-5-14(28-2)17(21)16(12)20/h3-6,11,13H,7-10H2,1-2H3,(H,22,25)(H,26,27)/b6-4+.
What are the key properties of 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 429.30 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11697646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).