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

C13H18N4O3 — CID 134787323

IUPAC5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide
SMILESC#CCNC(=O)C1=NOC2CN(C(=O)NC(C)C)CC12
InChIInChI=1S/C13H18N4O3/c1-4-5-14-12(18)11-9-6-17(7-10(9)20-16-11)13(19)15-8(2)3/h1,8-10H,5-7H2,2-3H3,(H,14,18)(H,15,19)
InChIKeyCNVZLHFNUJWODT-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.46
Rot. Bonds3

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

5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide (PubChem CID 134787323) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide
PubChem CID134787323
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide
SMILESC#CCNC(=O)C1=NOC2CN(C(=O)NC(C)C)CC12
InChIInChI=1S/C13H18N4O3/c1-4-5-14-12(18)11-9-6-17(7-10(9)20-16-11)13(19)15-8(2)3/h1,8-10H,5-7H2,2-3H3,(H,14,18)(H,15,19)
InChIKeyCNVZLHFNUJWODT-UHFFFAOYSA-N
XLogP-0.46
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6aS)-5-(3,3-difluorocyclobutanecarbonyl)-N,N-dimethyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 131686836
N-pent-4-yn-2-ylazepane-1-carboxamide
CID 115667497
1-acetyl-N-prop-2-ynylazetidine-3-carboxamide
CID 130736602
1-propan-2-yl-3-prop-2-ynylurea
CID 14344955
(3aR,6aS)-5-oxo-N-propan-2-yl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 59614286
3-(hydroxymethyl)-N-prop-2-ynylazetidine-1-carboxamide
CID 131036123
3-methyl-N-prop-2-ynylpiperidine-1-carboxamide
CID 112722495
N-prop-2-ynylpyrrolidine-1-carboxamide
CID 112722494
(1S,5R,6R)-6-N-(2-methylpropyl)-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133139534
(3S,4S)-3-(2-aminoethyl)-4-methyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 165444731
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-prop-2-ynylazepane-1-carboxamide
CID 75483929
3-amino-4-methyl-N-propan-2-ylpyrrolidine-1-carboxamide
CID 103576202

Frequently Asked Questions

What is the IUPAC name of 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide?
The IUPAC name of 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide (CID 134787323) is 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide is C#CCNC(=O)C1=NOC2CN(C(=O)NC(C)C)CC12.
What is the InChIKey of 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide?
The InChIKey is CNVZLHFNUJWODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-5-14-12(18)11-9-6-17(7-10(9)20-16-11)13(19)15-8(2)3/h1,8-10H,5-7H2,2-3H3,(H,14,18)(H,15,19).
What are the key properties of 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide?
5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide has a molecular weight of 278.31 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-propan-2-yl-3-N-prop-2-ynyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3,5-dicarboxamide is sourced from PubChem (CID 134787323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).