(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol

C13H19NO2 — CID 103882967

IUPAC(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1cc(O)c(CN2CC[C@H](O)C2)cc1C
InChIInChI=1S/C13H19NO2/c1-9-5-11(13(16)6-10(9)2)7-14-4-3-12(15)8-14/h5-6,12,15-16H,3-4,7-8H2,1-2H3/t12-/m0/s1
InChIKeyKFFUYWYGXXVWIX-LBPRGKRZSA-N
MW221.30 g/mol
LogP1.58
Rot. Bonds2

About (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol

(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol (PubChem CID 103882967) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol
PubChem CID103882967
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol
SMILESCc1cc(O)c(CN2CC[C@H](O)C2)cc1C
InChIInChI=1S/C13H19NO2/c1-9-5-11(13(16)6-10(9)2)7-14-4-3-12(15)8-14/h5-6,12,15-16H,3-4,7-8H2,1-2H3/t12-/m0/s1
InChIKeyKFFUYWYGXXVWIX-LBPRGKRZSA-N
XLogP1.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000
(3S)-1-[(2-bromo-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103882994
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103883025
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
4,5-dimethyl-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]phenol
CID 60526509
2-[(4-benzylpiperidin-1-yl)methyl]-4,5-dimethylphenol
CID 7911115
1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 115532407
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
(3R)-1-[(3,5-dibromo-2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 103917970
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol (CID 103882967) is (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol is Cc1cc(O)c(CN2CC[C@H](O)C2)cc1C.
What is the InChIKey of (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is KFFUYWYGXXVWIX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-5-11(13(16)6-10(9)2)7-14-4-3-12(15)8-14/h5-6,12,15-16H,3-4,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol?
(3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 221.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-hydroxy-4,5-dimethylphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 103882967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).