2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid

C14H22BrNO4 — CID 5085118

IUPAC2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)N2CCOCC2)C1(C)CBr
InChIInChI=1S/C14H22BrNO4/c1-13(12(18)19)4-3-10(14(13,2)9-15)11(17)16-5-7-20-8-6-16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyKYPWRZWNQIDSON-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.75
Rot. Bonds3

About 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid

2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 5085118) has the molecular formula C14H22BrNO4 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID5085118
Molecular FormulaC14H22BrNO4
Molecular Weight348.24 g/mol
Exact Mass347.07
IUPAC Name2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(=O)N2CCOCC2)C1(C)CBr
InChIInChI=1S/C14H22BrNO4/c1-13(12(18)19)4-3-10(14(13,2)9-15)11(17)16-5-7-20-8-6-16/h10H,3-9H2,1-2H3,(H,18,19)
InChIKeyKYPWRZWNQIDSON-UHFFFAOYSA-N
XLogP1.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-1,2,2-trimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylate
CID 6940920
1,2,2-trimethyl-3-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 5268669
trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 769339
1,2,2-trimethyl-3-(4-methylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 3151272
[(4R,5R)-2,2-dimethyl-5-(morpholine-4-carbonyl)-1,3-dioxolan-4-yl]-morpholin-4-ylmethanone
CID 24881834
[(5R,9R)-2-methylsulfonyl-2-azaspiro[4.4]nonan-9-yl]-morpholin-4-ylmethanone
CID 98896559
1,2,2-trimethyl-3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 171315074
(4-amino-2,2,3-trimethylcyclohexyl)-(1,4-oxazepan-4-yl)methanone
CID 102628805
2,2-dimethyl-3-(1,4-oxazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 64834867
(1-ethyl-2-methylcycloheptyl)-morpholin-4-ylmethanone
CID 20549212
morpholin-4-yl(oxetan-2-yl)methanone
CID 130874953
(1-ethylpiperidin-2-yl)-morpholin-4-ylmethanone
CID 142202703

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid (CID 5085118) is 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(C(=O)N2CCOCC2)C1(C)CBr.
What is the InChIKey of 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is KYPWRZWNQIDSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO4/c1-13(12(18)19)4-3-10(14(13,2)9-15)11(17)16-5-7-20-8-6-16/h10H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 348.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,2-dimethyl-3-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 5085118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).