(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid

C12H15NO2 — CID 44828633

IUPAC(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-8-3-2-4-9(5-8)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyUDNDGSKOCKZZPN-MNOVXSKESA-N
MW205.26 g/mol
LogP1.38
Rot. Bonds2

About (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 44828633) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID44828633
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H15NO2/c1-8-3-2-4-9(5-8)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m1/s1
InChIKeyUDNDGSKOCKZZPN-MNOVXSKESA-N
XLogP1.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid (CID 44828633) is (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1cccc([C@H]2CNC[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UDNDGSKOCKZZPN-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-3-2-4-9(5-8)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44828633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).