(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one

C15H18ClNO2 — CID 100971707

IUPAC(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1[C@@H](Cl)[C@H]2C[C@H](CC[C@@H]2O)N1Cc1ccccc1
InChIInChI=1S/C15H18ClNO2/c16-14-12-8-11(6-7-13(12)18)17(15(14)19)9-10-4-2-1-3-5-10/h1-5,11-14,18H,6-9H2/t11-,12-,13-,14-/m0/s1
InChIKeyZAPKPDPDQHWUHC-XUXIUFHCSA-N
MW279.77 g/mol
LogP2.17
Rot. Bonds2

About (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one

(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one (PubChem CID 100971707) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one
PubChem CID100971707
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one
SMILESO=C1[C@@H](Cl)[C@H]2C[C@H](CC[C@@H]2O)N1Cc1ccccc1
InChIInChI=1S/C15H18ClNO2/c16-14-12-8-11(6-7-13(12)18)17(15(14)19)9-10-4-2-1-3-5-10/h1-5,11-14,18H,6-9H2/t11-,12-,13-,14-/m0/s1
InChIKeyZAPKPDPDQHWUHC-XUXIUFHCSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

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CID 131863341
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CID 86201444
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CID 139809899
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CID 10751259
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(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one (CID 100971707) is (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one is O=C1[C@@H](Cl)[C@H]2C[C@H](CC[C@@H]2O)N1Cc1ccccc1.
What is the InChIKey of (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is ZAPKPDPDQHWUHC-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H18ClNO2/c16-14-12-8-11(6-7-13(12)18)17(15(14)19)9-10-4-2-1-3-5-10/h1-5,11-14,18H,6-9H2/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one?
(1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 279.77 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S)-2-benzyl-4-chloro-6-hydroxy-2-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 100971707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).