(2S,3S)-3-formyl-N-propyloxirane-2-carboxamide

C7H11NO3 — CID 54337365

IUPAC(2S,3S)-3-formyl-N-propyloxirane-2-carboxamide
SMILESCCCNC(=O)[C@H]1O[C@@H]1C=O
InChIInChI=1S/C7H11NO3/c1-2-3-8-7(10)6-5(4-9)11-6/h4-6H,2-3H2,1H3,(H,8,10)/t5-,6+/m1/s1
InChIKeyNATDTUMQNHYAGP-RITPCOANSA-N
MW157.17 g/mol
LogP-0.52
Rot. Bonds4

About (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide

(2S,3S)-3-formyl-N-propyloxirane-2-carboxamide (PubChem CID 54337365) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-formyl-N-propyloxirane-2-carboxamide
PubChem CID54337365
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2S,3S)-3-formyl-N-propyloxirane-2-carboxamide
SMILESCCCNC(=O)[C@H]1O[C@@H]1C=O
InChIInChI=1S/C7H11NO3/c1-2-3-8-7(10)6-5(4-9)11-6/h4-6H,2-3H2,1H3,(H,8,10)/t5-,6+/m1/s1
InChIKeyNATDTUMQNHYAGP-RITPCOANSA-N
XLogP-0.52
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide?
The IUPAC name of (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide (CID 54337365) is (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide is CCCNC(=O)[C@H]1O[C@@H]1C=O.
What is the InChIKey of (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide?
The InChIKey is NATDTUMQNHYAGP-RITPCOANSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-3-8-7(10)6-5(4-9)11-6/h4-6H,2-3H2,1H3,(H,8,10)/t5-,6+/m1/s1.
What are the key properties of (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide?
(2S,3S)-3-formyl-N-propyloxirane-2-carboxamide has a molecular weight of 157.17 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-formyl-N-propyloxirane-2-carboxamide is sourced from PubChem (CID 54337365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).