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

C17H21NO4 — CID 10685849

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(CC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C17H21NO4/c1-3-11-4-6-12(7-5-11)10(2)14-9-18-16(17(21)22)13(14)8-15(19)20/h4-7,13-14,16,18H,2-3,8-9H2,1H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyNXZCKHMNOVMDOV-LZWOXQAQSA-N
MW303.36 g/mol
LogP2.03
Rot. Bonds6

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

(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10685849) 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-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10685849
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(CC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C17H21NO4/c1-3-11-4-6-12(7-5-11)10(2)14-9-18-16(17(21)22)13(14)8-15(19)20/h4-7,13-14,16,18H,2-3,8-9H2,1H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1
InChIKeyNXZCKHMNOVMDOV-LZWOXQAQSA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.03
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-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid (CID 10685849) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(CC)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-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NXZCKHMNOVMDOV-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-11-4-6-12(7-5-11)10(2)14-9-18-16(17(21)22)13(14)8-15(19)20/h4-7,13-14,16,18H,2-3,8-9H2,1H3,(H,19,20)(H,21,22)/t13-,14+,16-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.03, 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-(4-ethylphenyl)ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10685849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).