(1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one

C15H18ClNO2 — CID 10901978

IUPAC(1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
SMILESO=C1[C@H](Cl)C[C@H]2O[C@@H]2CCCN1Cc1ccccc1
InChIInChI=1S/C15H18ClNO2/c16-12-9-14-13(19-14)7-4-8-17(15(12)18)10-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13-,14-/m1/s1
InChIKeyNRQIPPZXDQHXNS-MGPQQGTHSA-N
MW279.77 g/mol
LogP2.57
Rot. Bonds2

About (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one

(1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one (PubChem CID 10901978) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one.

Molecular Properties

Compound Name(1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
PubChem CID10901978
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one
SMILESO=C1[C@H](Cl)C[C@H]2O[C@@H]2CCCN1Cc1ccccc1
InChIInChI=1S/C15H18ClNO2/c16-12-9-14-13(19-14)7-4-8-17(15(12)18)10-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13-,14-/m1/s1
InChIKeyNRQIPPZXDQHXNS-MGPQQGTHSA-N
XLogP2.57
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The IUPAC name of (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one (CID 10901978) is (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one.
What is the SMILES notation for (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The canonical SMILES for (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one is O=C1[C@H](Cl)C[C@H]2O[C@@H]2CCCN1Cc1ccccc1.
What is the InChIKey of (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
The InChIKey is NRQIPPZXDQHXNS-MGPQQGTHSA-N. The full InChI is InChI=1S/C15H18ClNO2/c16-12-9-14-13(19-14)7-4-8-17(15(12)18)10-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13-,14-/m1/s1.
What are the key properties of (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one?
(1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one has a molecular weight of 279.77 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,9R)-5-benzyl-3-chloro-10-oxa-5-azabicyclo[7.1.0]decan-4-one is sourced from PubChem (CID 10901978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).