1-butylaziridine-2-carboxylic acid

C7H13NO2 — CID 11643985

IUPAC1-butylaziridine-2-carboxylic acid
SMILESCCCCN1CC1C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-8-5-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyGSKKVZFVPBEKPE-UHFFFAOYSA-N
MW143.19 g/mol
LogP0.56
Rot. Bonds4

About 1-butylaziridine-2-carboxylic acid

1-butylaziridine-2-carboxylic acid (PubChem CID 11643985) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-butylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name1-butylaziridine-2-carboxylic acid
PubChem CID11643985
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-butylaziridine-2-carboxylic acid
SMILESCCCCN1CC1C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-8-5-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyGSKKVZFVPBEKPE-UHFFFAOYSA-N
XLogP0.56
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propylaziridine-2-carboxylic acid
CID 59817296
(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 67718958
CID 175766010
CID 175766010
1-tetradecylaziridine-2-carboxylate
CID 58963949
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
4-ethoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 154511089
1-pentyl-4-pyrrol-1-ylpyrrolidine-2-carboxylic acid
CID 172783371
1-nonylpyrrolidine-2-carboxylic acid
CID 43441741
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
CID 172742310
CID 172742310
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(2S,4R)-4-amino-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylic acid
CID 170166190

Frequently Asked Questions

What is the IUPAC name of 1-butylaziridine-2-carboxylic acid?
The IUPAC name of 1-butylaziridine-2-carboxylic acid (CID 11643985) is 1-butylaziridine-2-carboxylic acid.
What is the SMILES notation for 1-butylaziridine-2-carboxylic acid?
The canonical SMILES for 1-butylaziridine-2-carboxylic acid is CCCCN1CC1C(=O)O.
What is the InChIKey of 1-butylaziridine-2-carboxylic acid?
The InChIKey is GSKKVZFVPBEKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-4-8-5-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of 1-butylaziridine-2-carboxylic acid?
1-butylaziridine-2-carboxylic acid has a molecular weight of 143.19 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylaziridine-2-carboxylic acid is sourced from PubChem (CID 11643985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).