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

C19H25NO4 — CID 10592607

IUPAC(2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(CCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H25NO4/c1-3-4-5-13-6-8-14(9-7-13)12(2)16-11-20-18(19(23)24)15(16)10-17(21)22/h6-9,15-16,18,20H,2-5,10-11H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1
InChIKeyMKFHERAZRGECKG-JZXOWHBKSA-N
MW331.41 g/mol
LogP2.81
Rot. Bonds8

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

(2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 10592607) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID10592607
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(CCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H25NO4/c1-3-4-5-13-6-8-14(9-7-13)12(2)16-11-20-18(19(23)24)15(16)10-17(21)22/h6-9,15-16,18,20H,2-5,10-11H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1
InChIKeyMKFHERAZRGECKG-JZXOWHBKSA-N
XLogP2.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 10592607) is (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is C=C(c1ccc(CCCC)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MKFHERAZRGECKG-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H25NO4/c1-3-4-5-13-6-8-14(9-7-13)12(2)16-11-20-18(19(23)24)15(16)10-17(21)22/h6-9,15-16,18,20H,2-5,10-11H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[1-(4-butylphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10592607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).