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

C16H19NO4 — CID 10379406

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H19NO4/c1-9-3-5-11(6-4-9)10(2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,2,7-8H2,1H3,(H,18,19)(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyLWOOJJJWHAHKEA-GUTXKFCHSA-N
MW289.33 g/mol
LogP1.77
Rot. Bonds5

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10379406) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10379406
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C16H19NO4/c1-9-3-5-11(6-4-9)10(2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,2,7-8H2,1H3,(H,18,19)(H,20,21)/t12-,13+,15-/m0/s1
InChIKeyLWOOJJJWHAHKEA-GUTXKFCHSA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

gamma-L-Glutamyl-L-phenylalanine
CID 111299
(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
Npc317970
CID 558649
(2S,4S)-4-[(2,5-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991916
(2S,4S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 9991917
(2R,4S)-5-Biphenyl-4-yl-4-(4-carboxy-butyrylamino)-2-methyl-pentanoic acid
CID 11741513
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-cyclohexylpyrrolidine-2-carboxylic acid
CID 14103070
(4S)-4-[(3-fluorophenyl)methyl]-L-Proline hydrochloride
CID 54584744
(2S,4R)-4-(3-Fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761968

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10379406) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(C)cc1)[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-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LWOOJJJWHAHKEA-GUTXKFCHSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9-3-5-11(6-4-9)10(2)13-8-17-15(16(20)21)12(13)7-14(18)19/h3-6,12-13,15,17H,2,7-8H2,1H3,(H,18,19)(H,20,21)/t12-,13+,15-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.77, 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-(4-methylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10379406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).