3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide

C13H18N2O2 — CID 167416210

IUPAC3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESC#CCNC(=O)C12CCCC1C(C(C)C)=NO2
InChIInChI=1S/C13H18N2O2/c1-4-8-14-12(16)13-7-5-6-10(13)11(9(2)3)15-17-13/h1,9-10H,5-8H2,2-3H3,(H,14,16)
InChIKeyFSURDQLFUSCQQT-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.32
Rot. Bonds3

About 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide

3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (PubChem CID 167416210) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.

Molecular Properties

Compound Name3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
PubChem CID167416210
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide
SMILESC#CCNC(=O)C12CCCC1C(C(C)C)=NO2
InChIInChI=1S/C13H18N2O2/c1-4-8-14-12(16)13-7-5-6-10(13)11(9(2)3)15-17-13/h1,9-10H,5-8H2,2-3H3,(H,14,16)
InChIKeyFSURDQLFUSCQQT-UHFFFAOYSA-N
XLogP1.32
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The IUPAC name of 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide (CID 167416210) is 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide.
What is the SMILES notation for 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The canonical SMILES for 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is C#CCNC(=O)C12CCCC1C(C(C)C)=NO2.
What is the InChIKey of 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
The InChIKey is FSURDQLFUSCQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-8-14-12(16)13-7-5-6-10(13)11(9(2)3)15-17-13/h1,9-10H,5-8H2,2-3H3,(H,14,16).
What are the key properties of 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide?
3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide has a molecular weight of 234.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-N-prop-2-ynyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxamide is sourced from PubChem (CID 167416210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).