1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile

C17H22N4O3 — CID 131686036

IUPAC1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2C[C@@H]3C(C(=O)N4CCCC4)=NO[C@@H]3C2)CCCC1
InChIInChI=1S/C17H22N4O3/c18-11-17(5-1-2-6-17)16(23)21-9-12-13(10-21)24-19-14(12)15(22)20-7-3-4-8-20/h12-13H,1-10H2/t12-,13+/m0/s1
InChIKeyNKNTUMWDJPGJQA-QWHCGFSZSA-N
MW330.39 g/mol
LogP0.91
Rot. Bonds2

About 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile

1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131686036) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131686036
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2C[C@@H]3C(C(=O)N4CCCC4)=NO[C@@H]3C2)CCCC1
InChIInChI=1S/C17H22N4O3/c18-11-17(5-1-2-6-17)16(23)21-9-12-13(10-21)24-19-14(12)15(22)20-7-3-4-8-20/h12-13H,1-10H2/t12-,13+/m0/s1
InChIKeyNKNTUMWDJPGJQA-QWHCGFSZSA-N
XLogP0.91
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile
CID 131686782
cyclopropyl-[3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
CID 134788782
1-(piperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 51073773
1-(3,4-dihydroxypyrrolidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 106669285
1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one
CID 131686697
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
CID 115534455
1-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 167928688
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461468
1-(2,6-dimethylmorpholine-4-carbonyl)cyclobutane-1-carbonitrile
CID 78994637
1-[(3S)-3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]cyclopentane-1-carbonitrile
CID 95768398
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexane-1-carbonitrile
CID 79079811

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile (CID 131686036) is 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile is N#CC1(C(=O)N2C[C@@H]3C(C(=O)N4CCCC4)=NO[C@@H]3C2)CCCC1.
What is the InChIKey of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is NKNTUMWDJPGJQA-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22N4O3/c18-11-17(5-1-2-6-17)16(23)21-9-12-13(10-21)24-19-14(12)15(22)20-7-3-4-8-20/h12-13H,1-10H2/t12-,13+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile?
1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131686036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).