4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid

C15H25NO4 — CID 116635794

IUPAC4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCCCC2CO)CC1
InChIInChI=1S/C15H25NO4/c17-10-13-4-2-1-3-9-16(13)14(18)11-5-7-12(8-6-11)15(19)20/h11-13,17H,1-10H2,(H,19,20)
InChIKeyLOLUKOTWNJZKGY-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.64
Rot. Bonds3

About 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid

4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 116635794) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID116635794
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCCCCC2CO)CC1
InChIInChI=1S/C15H25NO4/c17-10-13-4-2-1-3-9-16(13)14(18)11-5-7-12(8-6-11)15(19)20/h11-13,17H,1-10H2,(H,19,20)
InChIKeyLOLUKOTWNJZKGY-UHFFFAOYSA-N
XLogP1.64
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 63784488
[4-(aminomethyl)cyclohexyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 104963820
4-(2-ethylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783975
2-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 116634329
4-(2-ethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782284
(1,1-dioxothiolan-3-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636225
1-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 131933868
cis-(1R,3S)-3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 106320170
(4-tert-butylcyclohexyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261951
(2-aminocyclopentyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634506

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid (CID 116635794) is 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCCCCC2CO)CC1.
What is the InChIKey of 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is LOLUKOTWNJZKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c17-10-13-4-2-1-3-9-16(13)14(18)11-5-7-12(8-6-11)15(19)20/h11-13,17H,1-10H2,(H,19,20).
What are the key properties of 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.37 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)azepane-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116635794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).