(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid

C22H23NO4 — CID 70757081

IUPAC(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC=CCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C22H23NO4/c1-3-5-15-8-10-16(11-9-15)21(24)23-13-19(20(14-23)22(25)26)17-6-4-7-18(12-17)27-2/h3-4,6-12,19-20H,1,5,13-14H2,2H3,(H,25,26)/t19-,20+/m0/s1
InChIKeyJHHPZTPHNGIXIU-VQTJNVASSA-N
MW365.43 g/mol
LogP3.36
Rot. Bonds6

About (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 70757081) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID70757081
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC=CCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C22H23NO4/c1-3-5-15-8-10-16(11-9-15)21(24)23-13-19(20(14-23)22(25)26)17-6-4-7-18(12-17)27-2/h3-4,6-12,19-20H,1,5,13-14H2,2H3,(H,25,26)/t19-,20+/m0/s1
InChIKeyJHHPZTPHNGIXIU-VQTJNVASSA-N
XLogP3.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133113648
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
N-benzyl-1-(4-chlorobenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680858
N-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680866
(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150886
N-cyclopropyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680870
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid (CID 70757081) is (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid is C=CCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(OC)c3)C2)cc1.
What is the InChIKey of (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JHHPZTPHNGIXIU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-5-15-8-10-16(11-9-15)21(24)23-13-19(20(14-23)22(25)26)17-6-4-7-18(12-17)27-2/h3-4,6-12,19-20H,1,5,13-14H2,2H3,(H,25,26)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70757081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).