(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone

C13H24N2O — CID 103797741

IUPAC(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
SMILESCC1(C)CCCN(C(=O)[C@H]2CCCN2)CC1
InChIInChI=1S/C13H24N2O/c1-13(2)6-4-9-15(10-7-13)12(16)11-5-3-8-14-11/h11,14H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyMLJYOMOMXVXOFV-LLVKDONJSA-N
MW224.35 g/mol
LogP1.78
Rot. Bonds1

About (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone

(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 103797741) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
PubChem CID103797741
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
SMILESCC1(C)CCCN(C(=O)[C@H]2CCCN2)CC1
InChIInChI=1S/C13H24N2O/c1-13(2)6-4-9-15(10-7-13)12(16)11-5-3-8-14-11/h11,14H,3-10H2,1-2H3/t11-/m1/s1
InChIKeyMLJYOMOMXVXOFV-LLVKDONJSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4,4-dimethylazepan-1-yl)-[(2R)-piperidin-2-yl]methanone
CID 103812421
(4,4-dimethylpiperidin-1-yl)-[(2R)-piperidin-2-yl]methanone
CID 94899369
azepan-2-yl-(4,4-dimethylpiperidin-1-yl)methanone
CID 64571164
(4,4-dimethylpiperidin-1-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119316184
pyrrolidin-1-yl(pyrrolidin-2-yl)methanone
CID 550904
1-[4-[(2S)-pyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 55002826
1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119112195
2-oxa-7-azaspiro[3.5]nonan-7-yl-[(2S)-pyrrolidin-2-yl]methanone
CID 129497245
(4-methylpiperazin-1-yl)-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 165429624
[(3R)-3-methyl-3-propan-2-ylpyrrolidin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 118444545
(4,4-dimethylazepan-1-yl)-[5-(trifluoromethyl)piperidin-2-yl]methanone
CID 114908900
azepan-1-yl(azepan-2-yl)methanone
CID 64562203

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone?
The IUPAC name of (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone (CID 103797741) is (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone?
The canonical SMILES for (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone is CC1(C)CCCN(C(=O)[C@H]2CCCN2)CC1.
What is the InChIKey of (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone?
The InChIKey is MLJYOMOMXVXOFV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N2O/c1-13(2)6-4-9-15(10-7-13)12(16)11-5-3-8-14-11/h11,14H,3-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone?
(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 224.35 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 103797741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).