[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone

C16H28BrNO — CID 80677873

IUPAC[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CCCC2CBr)CC1
InChIInChI=1S/C16H28BrNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-4-5-14(18)11-17/h12-14H,4-11H2,1-3H3
InChIKeyBQONTPXZSFDSEY-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.22
Rot. Bonds2

About [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone

[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone (PubChem CID 80677873) has the molecular formula C16H28BrNO and a molecular weight of 330.31 g/mol. Its IUPAC name is [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone
PubChem CID80677873
Molecular FormulaC16H28BrNO
Molecular Weight330.31 g/mol
Exact Mass329.14
IUPAC Name[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone
SMILESCC(C)(C)C1CCC(C(=O)N2CCCC2CBr)CC1
InChIInChI=1S/C16H28BrNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-4-5-14(18)11-17/h12-14H,4-11H2,1-3H3
InChIKeyBQONTPXZSFDSEY-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.22
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

(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261951
(4-tert-butylcyclohexyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249081
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817
[2-(bromomethyl)azepan-1-yl]-(4-butylcyclohexyl)methanone
CID 116639412
[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107003212
[(2S)-2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 164648318
[2-(bromomethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclohexyl)methanone
CID 107183977
4-(2-ethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782284
N-tert-butyl-4-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109149554
[2-(3-bromopropyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 80676795
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
[4-(aminomethyl)cyclohexyl]-(2-ethylpyrrolidin-1-yl)methanone
CID 62806035

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone?
The IUPAC name of [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone (CID 80677873) is [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone.
What is the SMILES notation for [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone?
The canonical SMILES for [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone is CC(C)(C)C1CCC(C(=O)N2CCCC2CBr)CC1.
What is the InChIKey of [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone?
The InChIKey is BQONTPXZSFDSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrNO/c1-16(2,3)13-8-6-12(7-9-13)15(19)18-10-4-5-14(18)11-17/h12-14H,4-11H2,1-3H3.
What are the key properties of [2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone?
[2-(bromomethyl)pyrrolidin-1-yl]-(4-tert-butylcyclohexyl)methanone has a molecular weight of 330.31 g/mol, XLogP of 4.22, 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]-(4-tert-butylcyclohexyl)methanone is sourced from PubChem (CID 80677873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).