(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid

C15H21NO3 — CID 137347871

IUPAC(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](OCCCCc2ccccc2)CN1
InChIInChI=1S/C15H21NO3/c17-15(18)14-10-13(11-16-14)19-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,17,18)/t13-,14+/m1/s1
InChIKeyZGDRYJSZIBKFTN-KGLIPLIRSA-N
MW263.34 g/mol
LogP1.84
Rot. Bonds7

About (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid (PubChem CID 137347871) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
PubChem CID137347871
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](OCCCCc2ccccc2)CN1
InChIInChI=1S/C15H21NO3/c17-15(18)14-10-13(11-16-14)19-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,17,18)/t13-,14+/m1/s1
InChIKeyZGDRYJSZIBKFTN-KGLIPLIRSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
(2R,4R)-4-(4-heptylphenoxy)pyrrolidine-2-carboxylic acid
CID 71070502
(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 168737449
4-phenylbutyl 3-(4-phenylbutoxy)cyclopentane-1-carboxylate
CID 77177493
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 68625775
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
(3S,5S)-5-(4-phenylbutylcarbamoyl)pyrrolidine-3-sulfonic acid
CID 162205045
(2S,4S)-4-(2-chloro-4-octylphenoxy)pyrrolidine-2-carboxylic acid
CID 25005854
3-(3-phenylpropoxy)cyclopentan-1-ol
CID 79632249

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid (CID 137347871) is (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](OCCCCc2ccccc2)CN1.
What is the InChIKey of (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is ZGDRYJSZIBKFTN-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H21NO3/c17-15(18)14-10-13(11-16-14)19-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,17,18)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137347871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).