1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid

C13H17NO3 — CID 20692683

IUPAC1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCN1CC(OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C13H17NO3/c1-14-8-11(7-12(14)13(15)16)17-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16)
InChIKeyYIEVUSLUXVZEDN-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.36
Rot. Bonds4

About 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid

1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 20692683) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID20692683
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESCN1CC(OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C13H17NO3/c1-14-8-11(7-12(14)13(15)16)17-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16)
InChIKeyYIEVUSLUXVZEDN-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842
(2S,4S)-4-(carboxymethoxy)-1-methylpyrrolidine-2-carboxylic acid
CID 170367502
1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
(2R,4S)-2-(methoxymethoxycarbonyl)-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174236608
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928693
(2S)-1-(3-phenylmethoxyazetidine-1-carbonyl)azetidine-2-carboxylic acid
CID 166278055
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 142089520
(2R,4R)-4-methoxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66986168

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 20692683) is 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid is CN1CC(OCc2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is YIEVUSLUXVZEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-8-11(7-12(14)13(15)16)17-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,16).
What are the key properties of 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid?
1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20692683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).