2-(aziridin-1-yl)-2-butylheptanoic acid

C13H25NO2 — CID 175159264

IUPAC2-(aziridin-1-yl)-2-butylheptanoic acid
SMILESCCCCCC(CCCC)(C(=O)O)N1CC1
InChIInChI=1S/C13H25NO2/c1-3-5-7-9-13(12(15)16,8-6-4-2)14-10-11-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyZAQZSEYDOPOAJA-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.90
Rot. Bonds9

About 2-(aziridin-1-yl)-2-butylheptanoic acid

2-(aziridin-1-yl)-2-butylheptanoic acid (PubChem CID 175159264) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-2-butylheptanoic acid.

Molecular Properties

Compound Name2-(aziridin-1-yl)-2-butylheptanoic acid
PubChem CID175159264
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-(aziridin-1-yl)-2-butylheptanoic acid
SMILESCCCCCC(CCCC)(C(=O)O)N1CC1
InChIInChI=1S/C13H25NO2/c1-3-5-7-9-13(12(15)16,8-6-4-2)14-10-11-14/h3-11H2,1-2H3,(H,15,16)
InChIKeyZAQZSEYDOPOAJA-UHFFFAOYSA-N
XLogP2.90
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 140535209
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-(1,4-oxazepan-4-yl)-2-propylpentanoic acid
CID 114994067
2-methyl-2-piperazin-1-ylnonanoic acid
CID 54890751
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-(azocan-1-yl)-2-ethylbutanoic acid
CID 82238451
3-methyl-3-piperidin-1-yldecanoic acid
CID 64527597
2,2-difluoroheptanoic acid
CID 14928309
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hydroxy-2-pentylheptanoic acid
CID 18462857

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-yl)-2-butylheptanoic acid?
The IUPAC name of 2-(aziridin-1-yl)-2-butylheptanoic acid (CID 175159264) is 2-(aziridin-1-yl)-2-butylheptanoic acid.
What is the SMILES notation for 2-(aziridin-1-yl)-2-butylheptanoic acid?
The canonical SMILES for 2-(aziridin-1-yl)-2-butylheptanoic acid is CCCCCC(CCCC)(C(=O)O)N1CC1.
What is the InChIKey of 2-(aziridin-1-yl)-2-butylheptanoic acid?
The InChIKey is ZAQZSEYDOPOAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-5-7-9-13(12(15)16,8-6-4-2)14-10-11-14/h3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-(aziridin-1-yl)-2-butylheptanoic acid?
2-(aziridin-1-yl)-2-butylheptanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)-2-butylheptanoic acid is sourced from PubChem (CID 175159264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).