(2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid

C8H15NO2 — CID 11499317

IUPAC(2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid
SMILESCCCCN1[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C8H15NO2/c1-3-4-5-9-6(2)7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-,9?/m0/s1
InChIKeySRJXXJXNFGDTJM-ASLNEKEESA-N
MW157.21 g/mol
LogP0.94
Rot. Bonds4

About (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid

(2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid (PubChem CID 11499317) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid
PubChem CID11499317
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid
SMILESCCCCN1[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C8H15NO2/c1-3-4-5-9-6(2)7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-,9?/m0/s1
InChIKeySRJXXJXNFGDTJM-ASLNEKEESA-N
XLogP0.94
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.94
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-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
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CID 66469098
1-butylaziridine-2-carboxylic acid
CID 11643985
(2R)-1-butylpiperidine-2-carboxylic acid
CID 40787093
1-heptyl-2-methylpyrrolidine-3-carboxylic acid
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1-pentyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471942
methyl (2S,4R)-1-butyl-4-methylazetidine-2-carboxylate
CID 10012641
carbonic acid;bis(hexane)
CID 173367789
acetic acid;1,3-dibutyl-2H-imidazole
CID 174955065
(3S,4S)-1-butyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953886
(2S,4R)-1-butyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 67718958
2,4-dimethyl-6-oxo-1-pentylpiperidine-3-carboxylic acid
CID 55057746

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid (CID 11499317) is (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid is CCCCN1[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid?
The InChIKey is SRJXXJXNFGDTJM-ASLNEKEESA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-5-9-6(2)7(9)8(10)11/h6-7H,3-5H2,1-2H3,(H,10,11)/t6-,7-,9?/m0/s1.
What are the key properties of (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid?
(2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid has a molecular weight of 157.21 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-butyl-3-methylaziridine-2-carboxylic acid is sourced from PubChem (CID 11499317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).