(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid

C18H23NO4 — CID 122112624

IUPAC(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)CCC2)cc1
InChIInChI=1S/C18H23NO4/c1-12-10-19(11-15(12)16(20)21)17(22)18(8-3-9-18)13-4-6-14(23-2)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyHFRSVDTZWFNSJL-IUODEOHRSA-N
MW317.39 g/mol
LogP2.30
Rot. Bonds4

About (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112624) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112624
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)CCC2)cc1
InChIInChI=1S/C18H23NO4/c1-12-10-19(11-15(12)16(20)21)17(22)18(8-3-9-18)13-4-6-14(23-2)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3,(H,20,21)/t12-,15-/m1/s1
InChIKeyHFRSVDTZWFNSJL-IUODEOHRSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119792
(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122109083
4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxylic acid
CID 56870037
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
(3R,4R)-4-cyclopropyl-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978354
(2R)-4-[1-(4-methoxyphenyl)cyclohexanecarbonyl]morpholine-2-carboxamide
CID 94370776
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 91781820
(3S,4S)-1-(1-phenylcyclobutanecarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950952
[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155918880
tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate
CID 124886296
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 95712054

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112624) is (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(C2(C(=O)N3C[C@@H](C)[C@H](C(=O)O)C3)CCC2)cc1.
What is the InChIKey of (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HFRSVDTZWFNSJL-IUODEOHRSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-10-19(11-15(12)16(20)21)17(22)18(8-3-9-18)13-4-6-14(23-2)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3,(H,20,21)/t12-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).