(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C15H19NO3 — CID 132555225

IUPAC(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C1\C[C@@H](C(=O)O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C15H19NO3/c1-3-11-8-14(15(17)18)16(9-11)10-12-4-6-13(19-2)7-5-12/h3-7,14H,8-10H2,1-2H3,(H,17,18)/b11-3+/t14-/m0/s1
InChIKeyZILPNBZMLSKPPM-JIJVXSHRSA-N
MW261.32 g/mol
LogP2.30
Rot. Bonds4

About (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 132555225) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID132555225
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C1\C[C@@H](C(=O)O)N(Cc2ccc(OC)cc2)C1
InChIInChI=1S/C15H19NO3/c1-3-11-8-14(15(17)18)16(9-11)10-12-4-6-13(19-2)7-5-12/h3-7,14H,8-10H2,1-2H3,(H,17,18)/b11-3+/t14-/m0/s1
InChIKeyZILPNBZMLSKPPM-JIJVXSHRSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-fluoro-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440874
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 71432665
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 114430849
(3S,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46944572
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxopyrrolidine-2-carboxylic acid
CID 82122955
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
(4S,5S)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 129249020
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
3-benzyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 141031782

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 132555225) is (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is C/C=C1\C[C@@H](C(=O)O)N(Cc2ccc(OC)cc2)C1.
What is the InChIKey of (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZILPNBZMLSKPPM-JIJVXSHRSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-11-8-14(15(17)18)16(9-11)10-12-4-6-13(19-2)7-5-12/h3-7,14H,8-10H2,1-2H3,(H,17,18)/b11-3+/t14-/m0/s1.
What are the key properties of (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-ethylidene-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132555225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).