(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid

C17H21NO4 — CID 10266964

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C17H21NO4/c1-9-4-5-12(6-10(9)2)11(3)14-8-18-16(17(21)22)13(14)7-15(19)20/h4-6,13-14,16,18H,3,7-8H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyYEMPBSWFUWVNMI-LZWOXQAQSA-N
MW303.36 g/mol
LogP2.08
Rot. Bonds5

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10266964) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10266964
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C17H21NO4/c1-9-4-5-12(6-10(9)2)11(3)14-8-18-16(17(21)22)13(14)7-15(19)20/h4-6,13-14,16,18H,3,7-8H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyYEMPBSWFUWVNMI-LZWOXQAQSA-N
XLogP2.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(Phenylmethyl)-L-proline
CID 10104399
5-Oxo-3-phenylpyrrolidine-2-carboxylic acid
CID 5307343
(4S)-4-Phenyl-L-proline
CID 12805582
(2S)-3-phenyl-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369489
(2S,3S,4S)-3-Carboxymethyl-4-(1-p-tolyl-vinyl)-pyrrolidine-2-carboxylic acid
CID 10379406
(2S,3S,4S)-4-(1-Biphenyl-3-yl-vinyl)-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10498120
(2S,3S,4S)-3-Carboxymethyl-4-{1-[4-(1-methylene-propyl)-phenyl]-vinyl}-pyrrolidine-2-carboxylic acid
CID 10520393
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-propyl-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10543516
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-fluoro-3-methyl-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10566652
(2S,3S,4S)-3-Carboxymethyl-4-[1-(4-chloro-phenyl)-vinyl]-pyrrolidine-2-carboxylic acid
CID 10566879
(2S,3S,4S)-4-[1-(4-Butyl-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10592607
(2S,3S,4S)-4-[1-(4-tert-Butyl-phenyl)-vinyl]-3-carboxymethyl-pyrrolidine-2-carboxylic acid
CID 10592608

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10266964) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(C)c(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YEMPBSWFUWVNMI-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H21NO4/c1-9-4-5-12(6-10(9)2)11(3)14-8-18-16(17(21)22)13(14)7-15(19)20/h4-6,13-14,16,18H,3,7-8H2,1-2H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3,4-dimethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10266964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).