(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid

C12H15NO3 — CID 66924554

IUPAC(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-16-10-5-2-4-9(8-10)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyYHRRQURHIGUHHG-NSHDSACASA-N
MW221.26 g/mol
LogP1.75
Rot. Bonds3

About (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 66924554) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
PubChem CID66924554
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-16-10-5-2-4-9(8-10)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyYHRRQURHIGUHHG-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid (CID 66924554) is (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid is COc1cccc(N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YHRRQURHIGUHHG-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-10-5-2-4-9(8-10)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-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-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66924554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).