N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

C17H26N2O4 — CID 91783225

IUPACN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cc(C(C)C)no1
InChIInChI=1S/C17H26N2O4/c1-11(2)5-8-22-16-10-21-7-6-13(16)18-17(20)15-9-14(12(3)4)19-23-15/h5,9,12-13,16H,6-8,10H2,1-4H3,(H,18,20)/t13-,16-/m1/s1
InChIKeyZJEIVYPTNQHUFN-CZUORRHYSA-N
MW322.41 g/mol
LogP2.67
Rot. Bonds6

About N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide

N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (PubChem CID 91783225) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
PubChem CID91783225
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC NameN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cc(C(C)C)no1
InChIInChI=1S/C17H26N2O4/c1-11(2)5-8-22-16-10-21-7-6-13(16)18-17(20)15-9-14(12(3)4)19-23-15/h5,9,12-13,16H,6-8,10H2,1-4H3,(H,18,20)/t13-,16-/m1/s1
InChIKeyZJEIVYPTNQHUFN-CZUORRHYSA-N
XLogP2.67
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide (CID 91783225) is N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)c1cc(C(C)C)no1.
What is the InChIKey of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
The InChIKey is ZJEIVYPTNQHUFN-CZUORRHYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(2)5-8-22-16-10-21-7-6-13(16)18-17(20)15-9-14(12(3)4)19-23-15/h5,9,12-13,16H,6-8,10H2,1-4H3,(H,18,20)/t13-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide?
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide has a molecular weight of 322.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91783225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).