2-(azepan-1-yl)-2-cyclopropylbutanoic acid

C13H23NO2 — CID 64919136

IUPAC2-(azepan-1-yl)-2-cyclopropylbutanoic acid
SMILESCCC(C(=O)O)(C1CC1)N1CCCCCC1
InChIInChI=1S/C13H23NO2/c1-2-13(12(15)16,11-7-8-11)14-9-5-3-4-6-10-14/h11H,2-10H2,1H3,(H,15,16)
InChIKeyGFIMJEYFAIWASG-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.51
Rot. Bonds4

About 2-(azepan-1-yl)-2-cyclopropylbutanoic acid

2-(azepan-1-yl)-2-cyclopropylbutanoic acid (PubChem CID 64919136) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-cyclopropylbutanoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-cyclopropylbutanoic acid
PubChem CID64919136
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-(azepan-1-yl)-2-cyclopropylbutanoic acid
SMILESCCC(C(=O)O)(C1CC1)N1CCCCCC1
InChIInChI=1S/C13H23NO2/c1-2-13(12(15)16,11-7-8-11)14-9-5-3-4-6-10-14/h11H,2-10H2,1H3,(H,15,16)
InChIKeyGFIMJEYFAIWASG-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocan-1-yl)-2-ethylbutanoic acid
CID 82238451
3-cyclopropyl-3-pyrrolidin-1-ylbutanoic acid
CID 64528337
1-cyclopropyl-2-ethyl-2-pyrrolidin-1-ylbutan-1-one
CID 79067804
2,2-dicyclopropylbutanoic acid
CID 139618787
2-methyl-2-pyrrolidin-1-ylpropanoic acid
CID 22311931
1-cyclobutyl-3-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 79069007
1-ethylpiperidine;2,2,2-trichloroacetic acid
CID 22623631
magnesium;2-cyclohexyl-2-ethylpropanedioic acid;hydride
CID 174968712
1-cyclobutyl-3-methyl-3-piperidin-1-ylpentan-2-ol
CID 79065510
ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate
CID 114276047
2-(cyclopentylmethyl)-2-methylbutanoic acid
CID 62740428
2-cyclohexyl-2-sulfanylbutanoic acid
CID 174351783

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-cyclopropylbutanoic acid?
The IUPAC name of 2-(azepan-1-yl)-2-cyclopropylbutanoic acid (CID 64919136) is 2-(azepan-1-yl)-2-cyclopropylbutanoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-2-cyclopropylbutanoic acid?
The canonical SMILES for 2-(azepan-1-yl)-2-cyclopropylbutanoic acid is CCC(C(=O)O)(C1CC1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-cyclopropylbutanoic acid?
The InChIKey is GFIMJEYFAIWASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-13(12(15)16,11-7-8-11)14-9-5-3-4-6-10-14/h11H,2-10H2,1H3,(H,15,16).
What are the key properties of 2-(azepan-1-yl)-2-cyclopropylbutanoic acid?
2-(azepan-1-yl)-2-cyclopropylbutanoic acid has a molecular weight of 225.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-cyclopropylbutanoic acid is sourced from PubChem (CID 64919136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).