2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate

C14H21NO4 — CID 3909775

IUPAC2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate
SMILESC=C(C)C1CCC2(C)OC(=O)N(CCOC=O)C12C
InChIInChI=1S/C14H21NO4/c1-10(2)11-5-6-13(3)14(11,4)15(12(17)19-13)7-8-18-9-16/h9,11H,1,5-8H2,2-4H3
InChIKeyASZOSDMKUJSSGL-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.12
Rot. Bonds5

About 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate

2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate (PubChem CID 3909775) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate.

Molecular Properties

Compound Name2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate
PubChem CID3909775
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate
SMILESC=C(C)C1CCC2(C)OC(=O)N(CCOC=O)C12C
InChIInChI=1S/C14H21NO4/c1-10(2)11-5-6-13(3)14(11,4)15(12(17)19-13)7-8-18-9-16/h9,11H,1,5-8H2,2-4H3
InChIKeyASZOSDMKUJSSGL-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate?
The IUPAC name of 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate (CID 3909775) is 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate.
What is the SMILES notation for 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate?
The canonical SMILES for 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate is C=C(C)C1CCC2(C)OC(=O)N(CCOC=O)C12C.
What is the InChIKey of 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate?
The InChIKey is ASZOSDMKUJSSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(2)11-5-6-13(3)14(11,4)15(12(17)19-13)7-8-18-9-16/h9,11H,1,5-8H2,2-4H3.
What are the key properties of 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate?
2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate has a molecular weight of 267.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,6a-dimethyl-2-oxo-4-prop-1-en-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-3-yl)ethyl formate is sourced from PubChem (CID 3909775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).