(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone

C13H17NO2 — CID 175936464

IUPAC(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)[C@@H]2CCCN2)c(C)c1O
InChIInChI=1S/C13H17NO2/c1-8-5-6-10(9(2)12(8)15)13(16)11-4-3-7-14-11/h5-6,11,14-15H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyVBZZNERFJRHTPI-NSHDSACASA-N
MW219.28 g/mol
LogP1.94
Rot. Bonds2

About (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone

(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 175936464) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID175936464
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone
SMILESCc1ccc(C(=O)[C@@H]2CCCN2)c(C)c1O
InChIInChI=1S/C13H17NO2/c1-8-5-6-10(9(2)12(8)15)13(16)11-4-3-7-14-11/h5-6,11,14-15H,3-4,7H2,1-2H3/t11-/m0/s1
InChIKeyVBZZNERFJRHTPI-NSHDSACASA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290167
(2S)-N-(3-hydroxy-2,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 61179515
N-(3-hydroxy-2,4-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43710389
(4-ethoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82552560
azepan-2-yl-(2,4-dimethylphenyl)methanone
CID 116582486
(3,4-dimethylphenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 42076609
(2-ethylsulfanyl-5-methylphenyl)-pyrrolidin-2-ylmethanone
CID 82553377
(4-methoxy-2,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82049099
(4-methyl-3-pyridinyl)-piperidin-2-ylmethanone
CID 116547900
N-(4-hydroxy-2,3,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 89036511
[2-methyl-4-(2-methylpropoxy)phenyl]-pyrrolidin-2-ylmethanone
CID 82553649
(2-fluorophenyl)-[(2R)-pyrrolidin-2-yl]methanone
CID 89281976

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone (CID 175936464) is (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone is Cc1ccc(C(=O)[C@@H]2CCCN2)c(C)c1O.
What is the InChIKey of (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is VBZZNERFJRHTPI-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO2/c1-8-5-6-10(9(2)12(8)15)13(16)11-4-3-7-14-11/h5-6,11,14-15H,3-4,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone?
(3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 219.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,4-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 175936464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).