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

C21H21NO4 — CID 10498120

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C21H21NO4/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)15-8-5-9-16(10-15)14-6-3-2-4-7-14/h2-10,17-18,20,22H,1,11-12H2,(H,23,24)(H,25,26)/t17-,18+,20-/m0/s1
InChIKeyIMXVNEJUSJQSBB-NSHGMRRFSA-N
MW351.40 g/mol
LogP3.13
Rot. Bonds6

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10498120) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10498120
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(-c2ccccc2)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C21H21NO4/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)15-8-5-9-16(10-15)14-6-3-2-4-7-14/h2-10,17-18,20,22H,1,11-12H2,(H,23,24)(H,25,26)/t17-,18+,20-/m0/s1
InChIKeyIMXVNEJUSJQSBB-NSHGMRRFSA-N
XLogP3.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.13
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-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10498120) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1cccc(-c2ccccc2)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-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IMXVNEJUSJQSBB-NSHGMRRFSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)15-8-5-9-16(10-15)14-6-3-2-4-7-14/h2-10,17-18,20,22H,1,11-12H2,(H,23,24)(H,25,26)/t17-,18+,20-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(3-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.13, 6 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-phenylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10498120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).