[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone

C12H18Cl2N2O — CID 129422315

IUPAC[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1CC1(Cl)Cl)CC2
InChIInChI=1S/C12H18Cl2N2O/c1-15-8-2-3-9(15)7-16(5-4-8)11(17)10-6-12(10,13)14/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyJJRAQJFZTGKXFJ-GUBZILKMSA-N
MW277.19 g/mol
LogP1.88
Rot. Bonds1

About [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone

[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone (PubChem CID 129422315) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone.

Molecular Properties

Compound Name[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
PubChem CID129422315
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
SMILESCN1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1CC1(Cl)Cl)CC2
InChIInChI=1S/C12H18Cl2N2O/c1-15-8-2-3-9(15)7-16(5-4-8)11(17)10-6-12(10,13)14/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1
InChIKeyJJRAQJFZTGKXFJ-GUBZILKMSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dichlorocyclopropyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561130
(4-methylcyclohexyl)-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 95933340
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 104901253
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
CID 131002516
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112
(3-aminopiperidin-1-yl)-(2,2-dichlorocyclopropyl)methanone;hydrochloride
CID 130874964
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
(1S,6R)-6-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 104962540
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-(4-methylmorpholin-2-yl)methanone
CID 71983879

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?
The IUPAC name of [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone (CID 129422315) is [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone.
What is the SMILES notation for [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?
The canonical SMILES for [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone is CN1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1CC1(Cl)Cl)CC2.
What is the InChIKey of [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?
The InChIKey is JJRAQJFZTGKXFJ-GUBZILKMSA-N. The full InChI is InChI=1S/C12H18Cl2N2O/c1-15-8-2-3-9(15)7-16(5-4-8)11(17)10-6-12(10,13)14/h8-10H,2-7H2,1H3/t8-,9-,10-/m0/s1.
What are the key properties of [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone?
[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone has a molecular weight of 277.19 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone is sourced from PubChem (CID 129422315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).