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

C18H23NO4 — CID 10543516

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(CCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C18H23NO4/c1-3-4-12-5-7-13(8-6-12)11(2)15-10-19-17(18(22)23)14(15)9-16(20)21/h5-8,14-15,17,19H,2-4,9-10H2,1H3,(H,20,21)(H,22,23)/t14-,15+,17-/m0/s1
InChIKeyVZXQJPQLZKPZMT-UXLLHSPISA-N
MW317.39 g/mol
LogP2.42
Rot. Bonds7

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10543516) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10543516
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(CCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C18H23NO4/c1-3-4-12-5-7-13(8-6-12)11(2)15-10-19-17(18(22)23)14(15)9-16(20)21/h5-8,14-15,17,19H,2-4,9-10H2,1H3,(H,20,21)(H,22,23)/t14-,15+,17-/m0/s1
InChIKeyVZXQJPQLZKPZMT-UXLLHSPISA-N
XLogP2.42
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.42
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-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10543516) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(CCC)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-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VZXQJPQLZKPZMT-UXLLHSPISA-N. The full InChI is InChI=1S/C18H23NO4/c1-3-4-12-5-7-13(8-6-12)11(2)15-10-19-17(18(22)23)14(15)9-16(20)21/h5-8,14-15,17,19H,2-4,9-10H2,1H3,(H,20,21)(H,22,23)/t14-,15+,17-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.42, 7 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-propylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10543516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).