(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

C20H22N2O5 — CID 133113648

IUPAC(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3cccc(OC)c3)C2)cc1=O
InChIInChI=1S/C20H22N2O5/c1-3-21-8-7-14(10-18(21)23)19(24)22-11-16(17(12-22)20(25)26)13-5-4-6-15(9-13)27-2/h4-10,16-17H,3,11-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyMKPXZDAJPSIIPG-SJORKVTESA-N
MW370.41 g/mol
LogP1.82
Rot. Bonds5

About (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 133113648) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID133113648
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCn1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3cccc(OC)c3)C2)cc1=O
InChIInChI=1S/C20H22N2O5/c1-3-21-8-7-14(10-18(21)23)19(24)22-11-16(17(12-22)20(25)26)13-5-4-6-15(9-13)27-2/h4-10,16-17H,3,11-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
InChIKeyMKPXZDAJPSIIPG-SJORKVTESA-N
XLogP1.82
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N,N-diethyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93154389
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-4-(3-methoxyphenyl)-1-(4-prop-2-enylbenzoyl)pyrrolidine-3-carboxylic acid
CID 70757081
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
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
(3R,4S)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133118309
(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
(3R,4R)-1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93150886
1-benzoyl-4-(3-methoxyphenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680866
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 133113648) is (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCn1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](c3cccc(OC)c3)C2)cc1=O.
What is the InChIKey of (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MKPXZDAJPSIIPG-SJORKVTESA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-21-8-7-14(10-18(21)23)19(24)22-11-16(17(12-22)20(25)26)13-5-4-6-15(9-13)27-2/h4-10,16-17H,3,11-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133113648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).