[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone

C14H24BrNO — CID 107183977

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCCC1CBr
InChIInChI=1S/C14H24BrNO/c1-14(2)8-4-3-7-12(14)13(17)16-9-5-6-11(16)10-15/h11-12H,3-10H2,1-2H3
InChIKeyKVUUPMFMHBQLFD-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.59
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107183977) has the molecular formula C14H24BrNO and a molecular weight of 302.26 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
PubChem CID107183977
Molecular FormulaC14H24BrNO
Molecular Weight302.26 g/mol
Exact Mass301.10
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
SMILESCC1(C)CCCCC1C(=O)N1CCCC1CBr
InChIInChI=1S/C14H24BrNO/c1-14(2)8-4-3-7-12(14)13(17)16-9-5-6-11(16)10-15/h11-12H,3-10H2,1-2H3
InChIKeyKVUUPMFMHBQLFD-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.59
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

1-[1-(2,2-dimethylcyclohexanecarbonyl)pyrrolidin-2-yl]propan-2-one
CID 107178848
[(2S)-2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 164648318
[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107003212
[2-(2-bromopropyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopentyl)methanone
CID 112748442
(2,2-dimethylcyclohexyl)-[2-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 107180809
[4-(bromomethyl)piperidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183985
(2R)-1-(2,2-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 107175429
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817
[2-(chloromethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107003183
[2-(bromomethyl)piperidin-1-yl]-(thian-2-yl)methanone
CID 80658961
(2,2-dimethylcyclopropyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103915216
1-[1-(2,2-dimethylcyclopropanecarbonyl)azepan-2-yl]propan-2-one
CID 107001622

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone (CID 107183977) is [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone is CC1(C)CCCCC1C(=O)N1CCCC1CBr.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is KVUUPMFMHBQLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO/c1-14(2)8-4-3-7-12(14)13(17)16-9-5-6-11(16)10-15/h11-12H,3-10H2,1-2H3.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 302.26 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107183977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).