1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol

C13H19NO2 — CID 103356747

IUPAC1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol
SMILESC[C@H](O)c1ccc(N2CCC(C)(O)C2)cc1
InChIInChI=1S/C13H19NO2/c1-10(15)11-3-5-12(6-4-11)14-8-7-13(2,16)9-14/h3-6,10,15-16H,7-9H2,1-2H3/t10-,13?/m0/s1
InChIKeyJUOGSGDDOILAHC-NKUHCKNESA-N
MW221.30 g/mol
LogP1.70
Rot. Bonds2

About 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol

1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol (PubChem CID 103356747) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol
PubChem CID103356747
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol
SMILESC[C@H](O)c1ccc(N2CCC(C)(O)C2)cc1
InChIInChI=1S/C13H19NO2/c1-10(15)11-3-5-12(6-4-11)14-8-7-13(2,16)9-14/h3-6,10,15-16H,7-9H2,1-2H3/t10-,13?/m0/s1
InChIKeyJUOGSGDDOILAHC-NKUHCKNESA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1S)-1-aminoethyl]phenyl]-3-methylpyrrolidin-3-ol
CID 103356537
3-methyl-1-(6-propan-2-yl-3-pyridinyl)pyrrolidin-3-ol
CID 153422486
(1S)-1-(4-piperidin-1-ylphenyl)ethanol
CID 10104408
(1S)-1-[4-(2,5-dihydropyrrol-1-yl)phenyl]ethanol
CID 130617448
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-3-ol
CID 172794168
(3R)-3-(difluoromethyl)-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol
CID 164739379
1-[4-(3,3-dimethylpyrrolidin-1-yl)phenyl]propan-1-ol
CID 114066889
1-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
CID 81103130
1-[4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-ol
CID 63370794
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]ethanol
CID 137407146
1-(4-hydroxyphenyl)-4-methylpiperidin-4-ol
CID 115025215
3-methyl-1-(4-propylsulfonylphenyl)pyrrolidin-3-ol
CID 103357771

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol (CID 103356747) is 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol is C[C@H](O)c1ccc(N2CCC(C)(O)C2)cc1.
What is the InChIKey of 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol?
The InChIKey is JUOGSGDDOILAHC-NKUHCKNESA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(15)11-3-5-12(6-4-11)14-8-7-13(2,16)9-14/h3-6,10,15-16H,7-9H2,1-2H3/t10-,13?/m0/s1.
What are the key properties of 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol?
1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol has a molecular weight of 221.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-hydroxyethyl]phenyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103356747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).