1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid

C14H19NO3 — CID 63721423

IUPAC1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC(O)c2ccccc2)CC1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-7-15(8-12(10)14(17)18)9-13(16)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)
InChIKeyJSFXMBUPQNIRHA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.37
Rot. Bonds4

About 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721423) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721423
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC(O)c2ccccc2)CC1C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-7-15(8-12(10)14(17)18)9-13(16)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)
InChIKeyJSFXMBUPQNIRHA-UHFFFAOYSA-N
XLogP1.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-phenylethanol
CID 103936768
[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 111105254
1-(2-hydroxy-2-phenylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721911
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995
(3S,4S)-1-(2-phenylbutyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045659
(3S,4S)-4-methyl-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122120797
methyl 1-(2-hydroxy-2-phenylethyl)piperidine-4-carboxylate
CID 60632376
1-[(2R)-2-hydroxy-2-phenylethyl]piperidine-4-carboxamide
CID 718707
3-(3,4-dimethylpiperidin-1-yl)-1-phenylpropan-1-ol
CID 22770544
1-(2-hydroxy-3-propan-2-yloxypropyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63987603
4-hydroxy-1-(2-hydroxy-2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 14472500
5-hydroxy-1-(2-hydroxy-2-phenylethyl)pyrrolidine-3-carboxylic acid
CID 142668064

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid (CID 63721423) is 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(CC(O)c2ccccc2)CC1C(=O)O.
What is the InChIKey of 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JSFXMBUPQNIRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-7-15(8-12(10)14(17)18)9-13(16)11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18).
What are the key properties of 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylethyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).