(2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide

C18H29NO3 — CID 126721371

IUPAC(2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide
SMILESC#CCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16-17(22-16)18(19)21/h1,16-17H,3-14H2,(H2,19,21)/t16-,17-/m1/s1
InChIKeyDJBQSNQMMQXAJJ-IAGOWNOFSA-N
MW307.43 g/mol
LogP3.12
Rot. Bonds14

About (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide

(2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide (PubChem CID 126721371) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide
PubChem CID126721371
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide
SMILESC#CCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O
InChIInChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16-17(22-16)18(19)21/h1,16-17H,3-14H2,(H2,19,21)/t16-,17-/m1/s1
InChIKeyDJBQSNQMMQXAJJ-IAGOWNOFSA-N
XLogP3.12
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide?
The IUPAC name of (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide (CID 126721371) is (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide?
The canonical SMILES for (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide is C#CCCCCCCCCCCCCC(=O)[C@H]1O[C@H]1C(N)=O.
What is the InChIKey of (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide?
The InChIKey is DJBQSNQMMQXAJJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20)16-17(22-16)18(19)21/h1,16-17H,3-14H2,(H2,19,21)/t16-,17-/m1/s1.
What are the key properties of (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide?
(2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide has a molecular weight of 307.43 g/mol, XLogP of 3.12, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-pentadec-14-ynoyloxirane-2-carboxamide is sourced from PubChem (CID 126721371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).