(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C8H12ClNO — CID 131113877

IUPAC(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1[C@@H](Cl)C(=O)C2
InChIInChI=1S/C8H12ClNO/c1-10-5-2-3-6(10)8(9)7(11)4-5/h5-6,8H,2-4H2,1H3/t5?,6?,8-/m1/s1
InChIKeyMVVPVHKYXMJFSN-NPWHJSNTSA-N
MW173.64 g/mol
LogP1.03
Rot. Bonds

About (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 131113877) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID131113877
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1C2CCC1[C@@H](Cl)C(=O)C2
InChIInChI=1S/C8H12ClNO/c1-10-5-2-3-6(10)8(9)7(11)4-5/h5-6,8H,2-4H2,1H3/t5?,6?,8-/m1/s1
InChIKeyMVVPVHKYXMJFSN-NPWHJSNTSA-N
XLogP1.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 131113877) is (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1C2CCC1[C@@H](Cl)C(=O)C2.
What is the InChIKey of (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is MVVPVHKYXMJFSN-NPWHJSNTSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-10-5-2-3-6(10)8(9)7(11)4-5/h5-6,8H,2-4H2,1H3/t5?,6?,8-/m1/s1.
What are the key properties of (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 173.64 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 131113877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).