(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol

C13H16ClNO — CID 163219268

IUPAC(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol
SMILESCC12CC(C1)[C@@H]([C@@H](O)c1cccc(Cl)c1)N2
InChIInChI=1S/C13H16ClNO/c1-13-6-9(7-13)11(15-13)12(16)8-3-2-4-10(14)5-8/h2-5,9,11-12,15-16H,6-7H2,1H3/t9?,11-,12-,13?/m0/s1
InChIKeySZBIREPXWKLATO-FHQIDYJMSA-N
MW237.73 g/mol
LogP2.51
Rot. Bonds2

About (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol

(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol (PubChem CID 163219268) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol.

Molecular Properties

Compound Name(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol
PubChem CID163219268
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol
SMILESCC12CC(C1)[C@@H]([C@@H](O)c1cccc(Cl)c1)N2
InChIInChI=1S/C13H16ClNO/c1-13-6-9(7-13)11(15-13)12(16)8-3-2-4-10(14)5-8/h2-5,9,11-12,15-16H,6-7H2,1H3/t9?,11-,12-,13?/m0/s1
InChIKeySZBIREPXWKLATO-FHQIDYJMSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(3-chlorophenyl)-[(3R)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
CID 163219237
(R)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methanol
CID 155126922
(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol
CID 155127072
(S)-(3-chlorophenyl)-(4-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methanol;hydrochloride
CID 163219221
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
(3-chlorophenyl)-[(3R)-piperidin-3-yl]methanol
CID 67190676
(3-chlorophenyl)-[(2R,5S)-5-propylpyrrolidin-2-yl]methanol
CID 170314593
1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one
CID 70517621
(6R)-6-[(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylpiperidine-1-carboxylic acid
CID 155126957
(3-chlorophenyl)methanediol
CID 20679602
(3-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79899476
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224

Frequently Asked Questions

What is the IUPAC name of (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol?
The IUPAC name of (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol (CID 163219268) is (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol.
What is the SMILES notation for (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol?
The canonical SMILES for (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol is CC12CC(C1)[C@@H]([C@@H](O)c1cccc(Cl)c1)N2.
What is the InChIKey of (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol?
The InChIKey is SZBIREPXWKLATO-FHQIDYJMSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-13-6-9(7-13)11(15-13)12(16)8-3-2-4-10(14)5-8/h2-5,9,11-12,15-16H,6-7H2,1H3/t9?,11-,12-,13?/m0/s1.
What are the key properties of (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol?
(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol has a molecular weight of 237.73 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol is sourced from PubChem (CID 163219268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).