1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid

C16H30N2O2 — CID 79642332

IUPAC1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCN(C2CCCC(N)(C(=O)O)C2)CC1
InChIInChI=1S/C16H30N2O2/c1-12(2)13-5-4-9-18(10-7-13)14-6-3-8-16(17,11-14)15(19)20/h12-14H,3-11,17H2,1-2H3,(H,19,20)
InChIKeyCBUYDUBXIFATPL-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.47
Rot. Bonds3

About 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid

1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 79642332) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid
PubChem CID79642332
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCN(C2CCCC(N)(C(=O)O)C2)CC1
InChIInChI=1S/C16H30N2O2/c1-12(2)13-5-4-9-18(10-7-13)14-6-3-8-16(17,11-14)15(19)20/h12-14H,3-11,17H2,1-2H3,(H,19,20)
InChIKeyCBUYDUBXIFATPL-UHFFFAOYSA-N
XLogP2.47
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(4-methylazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79642184
1-amino-3-(4-ethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79641894
1-amino-3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)cyclohexane-1-carboxylic acid
CID 79642318
1-amino-3-(4,4-dimethylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79642103
1-amino-3-(4-cyclopropylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79641627
1-amino-3-(4-butan-2-ylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 79642243
1-amino-3-(4-methoxypiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 79637066
[1-amino-3-(4-propan-2-ylazepan-1-yl)cyclopentyl]methanol
CID 79656554
1-amino-3-(4-cyclopentylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 79650906
1-amino-3-(4,4-dimethylazepan-1-yl)cyclopentane-1-carboxylic acid
CID 79651230
1-(ethylamino)-3-(4-propan-2-ylazepan-1-yl)cyclopentane-1-carboxamide
CID 79645390
1-amino-3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)cyclohexane-1-carboxylic acid
CID 79641590

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid (CID 79642332) is 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid is CC(C)C1CCCN(C2CCCC(N)(C(=O)O)C2)CC1.
What is the InChIKey of 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is CBUYDUBXIFATPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12(2)13-5-4-9-18(10-7-13)14-6-3-8-16(17,11-14)15(19)20/h12-14H,3-11,17H2,1-2H3,(H,19,20).
What are the key properties of 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid?
1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 282.43 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-propan-2-ylazepan-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79642332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).