2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid

C16H29NO2 — CID 65286391

IUPAC2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid
SMILESCC1(C)CCCN(C2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C16H29NO2/c1-16(2)9-6-11-17(12-10-16)14-8-5-3-4-7-13(14)15(18)19/h13-14H,3-12H2,1-2H3,(H,18,19)
InChIKeyURTXNDQCWGFBQP-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.53
Rot. Bonds2

About 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid

2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid (PubChem CID 65286391) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid
PubChem CID65286391
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid
SMILESCC1(C)CCCN(C2CCCCCC2C(=O)O)CC1
InChIInChI=1S/C16H29NO2/c1-16(2)9-6-11-17(12-10-16)14-8-5-3-4-7-13(14)15(18)19/h13-14H,3-12H2,1-2H3,(H,18,19)
InChIKeyURTXNDQCWGFBQP-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-azaspiro[4.5]decan-8-yl)cycloheptane-1-carboxylic acid
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CID 7758382
1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 75987984
2-(3,3-dimethylazetidin-1-yl)cyclohexane-1-carboxylic acid
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1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 82653045
2-[4-(dimethylamino)piperidin-1-yl]cycloheptane-1-carboxylic acid
CID 55146891
2-(2,2,6,6-tetramethylmorpholin-4-yl)cycloheptane-1-carboxylic acid
CID 102746280
2-(4-methylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 63069445
2-(4,4-dimethylpiperidin-1-yl)cyclooctan-1-ol
CID 62930764
1-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 82651829
2-(4-butan-2-ylpiperazin-1-yl)cycloheptane-1-carboxylic acid
CID 63074577
2-(2-azaspiro[3.4]octan-2-yl)cyclopentane-1-carboxylic acid
CID 79695007

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid (CID 65286391) is 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid is CC1(C)CCCN(C2CCCCCC2C(=O)O)CC1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
The InChIKey is URTXNDQCWGFBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-16(2)9-6-11-17(12-10-16)14-8-5-3-4-7-13(14)15(18)19/h13-14H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid?
2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid has a molecular weight of 267.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 65286391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).