(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid

C12H15NO3 — CID 90114938

IUPAC(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-16-10-6-4-9(5-7-10)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyWBRABNRMONNZTL-NSHDSACASA-N
MW221.26 g/mol
LogP1.75
Rot. Bonds3

About (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 90114938) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID90114938
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-16-10-6-4-9(5-7-10)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyWBRABNRMONNZTL-NSHDSACASA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid (CID 90114938) is (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid is COc1ccc(N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WBRABNRMONNZTL-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-10-6-4-9(5-7-10)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90114938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).