(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid

C12H15NO3 — CID 58778842

IUPAC(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C12H15NO3/c1-13-8-10(7-11(13)12(14)15)16-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyBWTWNUSAVXUFFU-QWRGUYRKSA-N
MW221.26 g/mol
LogP1.22
Rot. Bonds3

About (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 58778842) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID58778842
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C12H15NO3/c1-13-8-10(7-11(13)12(14)15)16-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,15)/t10-,11-/m0/s1
InChIKeyBWTWNUSAVXUFFU-QWRGUYRKSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
CID 54775495
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
1-[(2S)-4-phenoxy-1-propan-2-ylpyrrolidin-2-yl]ethanone
CID 71207257
(2R,4R)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66986168
1-(1-tert-butyl-4-phenoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341260
(2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 87195467
4-phenoxy-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 175438650
(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67766306
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
(2S,4S)-4-(carboxymethoxy)-1-methylpyrrolidine-2-carboxylic acid
CID 170367502
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid (CID 58778842) is (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid is CN1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is BWTWNUSAVXUFFU-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-13-8-10(7-11(13)12(14)15)16-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,15)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58778842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).