N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide

C9H17NO2 — CID 102399129

IUPACN-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1CO1
InChIInChI=1S/C9H17NO2/c1-6(2)4-8(9-5-12-9)10-7(3)11/h6,8-9H,4-5H2,1-3H3,(H,10,11)/t8-,9-/m0/s1
InChIKeyLAIJGTHUHXAQLN-IUCAKERBSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds4

About N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide

N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide (PubChem CID 102399129) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide
PubChem CID102399129
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1CO1
InChIInChI=1S/C9H17NO2/c1-6(2)4-8(9-5-12-9)10-7(3)11/h6,8-9H,4-5H2,1-3H3,(H,10,11)/t8-,9-/m0/s1
InChIKeyLAIJGTHUHXAQLN-IUCAKERBSA-N
XLogP0.94
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide?
The IUPAC name of N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide (CID 102399129) is N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide?
The canonical SMILES for N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide is CC(=O)N[C@@H](CC(C)C)[C@@H]1CO1.
What is the InChIKey of N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide?
The InChIKey is LAIJGTHUHXAQLN-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)4-8(9-5-12-9)10-7(3)11/h6,8-9H,4-5H2,1-3H3,(H,10,11)/t8-,9-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide?
N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide has a molecular weight of 171.24 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 N-[(1S)-3-methyl-1-[(2R)-oxiran-2-yl]butyl]acetamide is sourced from PubChem (CID 102399129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).