(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

C13H17NO3 — CID 99962565

IUPAC(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2CN(C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-14-7-11(12(8-14)13(15)16)9-4-3-5-10(6-9)17-2/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyDQOSRTNSIPPSHV-NEPJUHHUSA-N
MW235.28 g/mol
LogP1.42
Rot. Bonds3

About (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 99962565) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID99962565
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@H]2CN(C)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-14-7-11(12(8-14)13(15)16)9-4-3-5-10(6-9)17-2/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyDQOSRTNSIPPSHV-NEPJUHHUSA-N
XLogP1.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-4-(3-methoxyphenyl)-1-sulfamoylpyrrolidine-3-carboxylic acid
CID 72920244
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53405946
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3R,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133114687
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
(3S,4R)-1-[(2R)-2-acetamidopropanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 166323984
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 99962565) is (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is COc1cccc([C@H]2CN(C)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DQOSRTNSIPPSHV-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-7-11(12(8-14)13(15)16)9-4-3-5-10(6-9)17-2/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 99962565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).