(2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide

C8H15NO2 — CID 45084480

IUPAC(2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1O[C@H]1C
InChIInChI=1S/C8H15NO2/c1-4-9(5-2)8(10)7-6(3)11-7/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyITRIUJHIHGRPCD-BQBZGAKWSA-N
MW157.21 g/mol
LogP0.64
Rot. Bonds3

About (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide

(2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide (PubChem CID 45084480) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide
PubChem CID45084480
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide
SMILESCCN(CC)C(=O)[C@H]1O[C@H]1C
InChIInChI=1S/C8H15NO2/c1-4-9(5-2)8(10)7-6(3)11-7/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyITRIUJHIHGRPCD-BQBZGAKWSA-N
XLogP0.64
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.64
H-Bond Donors ≤ 50
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 (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide?
The IUPAC name of (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide (CID 45084480) is (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide?
The canonical SMILES for (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide is CCN(CC)C(=O)[C@H]1O[C@H]1C.
What is the InChIKey of (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide?
The InChIKey is ITRIUJHIHGRPCD-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-9(5-2)8(10)7-6(3)11-7/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide?
(2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide has a molecular weight of 157.21 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,N-diethyl-3-methyloxirane-2-carboxamide is sourced from PubChem (CID 45084480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).