(2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one

C17H24ClN3O — CID 89146018

IUPAC(2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCC2(c3ccc(Cl)cc3)NC2(C)C1
InChIInChI=1S/C17H24ClN3O/c1-11(2)14(19)15(22)21-9-8-17(16(3,10-21)20-17)12-4-6-13(18)7-5-12/h4-7,11,14,20H,8-10,19H2,1-3H3/t14-,16?,17?/m1/s1
InChIKeyPXVQDWIFQUDTAJ-ODIFPOPNSA-N
MW321.85 g/mol
LogP2.11
Rot. Bonds3

About (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one (PubChem CID 89146018) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one
PubChem CID89146018
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name(2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCC2(c3ccc(Cl)cc3)NC2(C)C1
InChIInChI=1S/C17H24ClN3O/c1-11(2)14(19)15(22)21-9-8-17(16(3,10-21)20-17)12-4-6-13(18)7-5-12/h4-7,11,14,20H,8-10,19H2,1-3H3/t14-,16?,17?/m1/s1
InChIKeyPXVQDWIFQUDTAJ-ODIFPOPNSA-N
XLogP2.11
TPSA68.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(3S,4S)-4-(4-chlorophenyl)-3,4-dihydroxy-3-methylpiperidin-1-yl]-3-methylbutan-1-one
CID 67953941
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methylbutan-1-one
CID 89146017
(2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
CID 71148670
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
2-amino-1-(4,4-dimethylpiperidin-1-yl)-3-methylbutan-1-one
CID 62930579
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173061405
2-amino-1-(6-azaspiro[3.4]octan-6-yl)-3-methylbutan-1-one
CID 119326633
acetylene;1-[4-(4-chlorophenyl)-3,3,4-trimethylpiperidin-1-yl]-3-methyl-2-(pyridin-3-ylamino)butan-1-one
CID 143524714
3-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 59444222
1-[(2S)-2-amino-3-methylbutanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55167103
N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 73347500
[1-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 67092818

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one (CID 89146018) is (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1CCC2(c3ccc(Cl)cc3)NC2(C)C1.
What is the InChIKey of (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one?
The InChIKey is PXVQDWIFQUDTAJ-ODIFPOPNSA-N. The full InChI is InChI=1S/C17H24ClN3O/c1-11(2)14(19)15(22)21-9-8-17(16(3,10-21)20-17)12-4-6-13(18)7-5-12/h4-7,11,14,20H,8-10,19H2,1-3H3/t14-,16?,17?/m1/s1.
What are the key properties of (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one has a molecular weight of 321.85 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[6-(4-chlorophenyl)-1-methyl-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 89146018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).