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

C15H16ClNO4 — CID 10566879

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(Cl)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C15H16ClNO4/c1-8(9-2-4-10(16)5-3-9)12-7-17-14(15(20)21)11(12)6-13(18)19/h2-5,11-12,14,17H,1,6-7H2,(H,18,19)(H,20,21)/t11-,12+,14-/m0/s1
InChIKeyLMGGNJSPSXYVRE-SCRDCRAPSA-N
MW309.75 g/mol
LogP2.12
Rot. Bonds5

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10566879) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10566879
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(Cl)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C15H16ClNO4/c1-8(9-2-4-10(16)5-3-9)12-7-17-14(15(20)21)11(12)6-13(18)19/h2-5,11-12,14,17H,1,6-7H2,(H,18,19)(H,20,21)/t11-,12+,14-/m0/s1
InChIKeyLMGGNJSPSXYVRE-SCRDCRAPSA-N
XLogP2.12
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10566879) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(Cl)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-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LMGGNJSPSXYVRE-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-8(9-2-4-10(16)5-3-9)12-7-17-14(15(20)21)11(12)6-13(18)19/h2-5,11-12,14,17H,1,6-7H2,(H,18,19)(H,20,21)/t11-,12+,14-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.12, 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-chlorophenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10566879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).