4-(azepan-1-yl)-4-oxobutanoic acid

C10H17NO3 — CID 4658210

IUPAC4-(azepan-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C10H17NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h1-8H2,(H,13,14)
InChIKeyNQZZZROTIKCZGY-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.25
Rot. Bonds3

About 4-(azepan-1-yl)-4-oxobutanoic acid

4-(azepan-1-yl)-4-oxobutanoic acid (PubChem CID 4658210) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(azepan-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-4-oxobutanoic acid
PubChem CID4658210
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(azepan-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCCCCC1
InChIInChI=1S/C10H17NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h1-8H2,(H,13,14)
InChIKeyNQZZZROTIKCZGY-UHFFFAOYSA-N
XLogP1.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Dipropylcarbamoyl)propanoic acid
CID 16772313
4-[Cyclohexyl(methyl)amino]-4-oxobutanoic acid
CID 974695
4-(Didodecylamino)-4-oxobutanoic acid
CID 19855169
4-(Azepan-1-yl)butanoic acid
CID 6496942
4-(Dibutylamino)-4-oxobutanoic acid
CID 3380456
N,N-Dihexyl-succinamic acid
CID 575037
4-[Ethyl(heptyl)amino]-4-oxobutyric acid
CID 20031398
4-[Butyl(methyl)amino]-4-oxobutanoic acid
CID 20113866
4-[Ethyl(propyl)amino]-4-oxobutanoic acid
CID 43268517
6-(Azepan-1-yl)-6-oxohexanoic acid
CID 43447154
4-(1-Azepanyl)butanoic acid hydrochloride
CID 44120635
Iodomethyl 4-(azepan-1-yl)-4-oxobutanoate
CID 53844560

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(azepan-1-yl)-4-oxobutanoic acid (CID 4658210) is 4-(azepan-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(azepan-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(azepan-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-4-oxobutanoic acid?
The InChIKey is NQZZZROTIKCZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c12-9(5-6-10(13)14)11-7-3-1-2-4-8-11/h1-8H2,(H,13,14).
What are the key properties of 4-(azepan-1-yl)-4-oxobutanoic acid?
4-(azepan-1-yl)-4-oxobutanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 4658210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).