(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid

C13H17NO3 — CID 168737449

IUPAC(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1CO[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9-4-2-3-5-10(9)8-17-11-6-12(13(15)16)14-7-11/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyPIDFQRNYZCYISI-RYUDHWBXSA-N
MW235.28 g/mol
LogP1.33
Rot. Bonds4

About (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid (PubChem CID 168737449) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
PubChem CID168737449
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1CO[C@@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9-4-2-3-5-10(9)8-17-11-6-12(13(15)16)14-7-11/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyPIDFQRNYZCYISI-RYUDHWBXSA-N
XLogP1.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(2-phenylethoxy)pyrrolidine-2-carboxylic acid
CID 70059420
4-methoxy-N-[2-(2-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 79748999
(2S,4R)-4-(4-phenylbutoxy)pyrrolidine-2-carboxylic acid
CID 137347871
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
(2S,4S)-4-propoxypyrrolidine-2-carboxylic acid
CID 45116070
(2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-2-carboxylic acid
CID 59188307
(2R,4R)-4-butoxypyrrolidine-2-carboxylic acid
CID 126667812
(2S)-N-(naphthalen-1-ylmethyl)-4-phenylmethoxypyrrolidine-2-carboxamide
CID 70341122
(2S,4S)-4-[4-[[4-[(3S,5S)-5-carboxypyrrolidin-3-yl]oxy-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]pyrrolidine-2-carboxylic acid
CID 10227798
(2S)-4-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 70543840
(2S,4S)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylic acid
CID 54194980

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid (CID 168737449) is (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid is Cc1ccccc1CO[C@@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid?
The InChIKey is PIDFQRNYZCYISI-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-4-2-3-5-10(9)8-17-11-6-12(13(15)16)14-7-11/h2-5,11-12,14H,6-8H2,1H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(2-methylphenyl)methoxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168737449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).