(1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one

C8H12ClNO — CID 130848007

IUPAC(1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@@H](Cl)[C@@H]1C2
InChIInChI=1S/C8H12ClNO/c1-10-7-4-5(8(10)11)2-3-6(7)9/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyAXRYLLKHNZUCMA-QYNIQEEDSA-N
MW173.64 g/mol
LogP1.23
Rot. Bonds

About (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one

(1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one (PubChem CID 130848007) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one
PubChem CID130848007
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@@H](Cl)[C@@H]1C2
InChIInChI=1S/C8H12ClNO/c1-10-7-4-5(8(10)11)2-3-6(7)9/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1
InChIKeyAXRYLLKHNZUCMA-QYNIQEEDSA-N
XLogP1.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-2,6-dichloro-9-methyl-9-azabicyclo[3.3.1]nonane
CID 131119150
2,6-dimethyl-2,6-diazabicyclo[3.2.0]heptan-7-one
CID 123341246
(1R,2S,5S,6S)-3,7-dimethyl-3,7-diazatricyclo[4.2.2.22,5]dodecane-4,8-dione
CID 98162011
4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
CID 118943949
2,9-dimethyl-2,9-diazatricyclo[8.4.0.04,7]tetradecane-3,8-dione
CID 167951497
3-methyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 56620070
(1S,2R,7R,10R,11R)-10-amino-8-methyl-8-azatricyclo[9.4.0.02,7]pentadecan-9-one
CID 125495647
(1R,3S,4R,6S)-3,4-dibromo-7-methyl-7-azabicyclo[4.2.0]octan-8-one
CID 124920538
2-methyl-2,4-diazabicyclo[3.1.0]hexan-3-one
CID 90335493
(1S,4R)-2-phosphanyl-2-azabicyclo[2.2.1]heptan-3-one
CID 143481637
(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 98557710
3-(3-aminopropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549474

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one (CID 130848007) is (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one is CN1C(=O)[C@@H]2CC[C@@H](Cl)[C@@H]1C2.
What is the InChIKey of (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one?
The InChIKey is AXRYLLKHNZUCMA-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-10-7-4-5(8(10)11)2-3-6(7)9/h5-7H,2-4H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one?
(1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one has a molecular weight of 173.64 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-chloro-6-methyl-6-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 130848007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).