2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid

C14H23NO3 — CID 120976964

IUPAC2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1(C)CCCN(C(=O)C2CCC2C(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-14(2)6-3-8-15(9-7-14)12(16)10-4-5-11(10)13(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyXEWZSDBTFHOKMN-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.14
Rot. Bonds2

About 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid

2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 120976964) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID120976964
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid
SMILESCC1(C)CCCN(C(=O)C2CCC2C(=O)O)CC1
InChIInChI=1S/C14H23NO3/c1-14(2)6-3-8-15(9-7-14)12(16)10-4-5-11(10)13(17)18/h10-11H,3-9H2,1-2H3,(H,17,18)
InChIKeyXEWZSDBTFHOKMN-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-dimethylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978731
2-(4,4-dimethylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 62936035
cis-(1S,2R)-2-(4-ethyl-4-methylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114092294
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
cyclopent-3-en-1-yl-(4,4-dimethylazepan-1-yl)methanone
CID 71929830
3-[(4,4-dimethylazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66031857
2-(4-acetylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 16786759
(4,4-dimethylazepan-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103797741
trans-(1S,2S)-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124723311
4-[(4,4-dimethylazepane-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 66239386
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071729

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid (CID 120976964) is 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid is CC1(C)CCCN(C(=O)C2CCC2C(=O)O)CC1.
What is the InChIKey of 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is XEWZSDBTFHOKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2)6-3-8-15(9-7-14)12(16)10-4-5-11(10)13(17)18/h10-11H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 253.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).