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

C17H22N4O4 — CID 131686782

IUPAC1-[(3aR,6aS)-3-(morpholine-4-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)N4CCOCC4)=NO[C@@H]3C2)CCCC1
InChIInChI=1S/C17H22N4O4/c18-11-17(3-1-2-4-17)16(23)21-9-12-13(10-21)25-19-14(12)15(22)20-5-7-24-8-6-20/h12-13H,1-10H2/t12-,13+/m0/s1
InChIKeyMUTUFIWRWMNWRL-QWHCGFSZSA-N
MW346.39 g/mol
LogP0.14
Rot. Bonds2

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

1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131686782) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131686782
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-[(3aR,6aS)-3-(morpholine-4-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)N4CCOCC4)=NO[C@@H]3C2)CCCC1
InChIInChI=1S/C17H22N4O4/c18-11-17(3-1-2-4-17)16(23)21-9-12-13(10-21)25-19-14(12)15(22)20-5-7-24-8-6-20/h12-13H,1-10H2/t12-,13+/m0/s1
InChIKeyMUTUFIWRWMNWRL-QWHCGFSZSA-N
XLogP0.14
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-thiophen-2-ylmethanone
CID 131687546
cyclopropyl-[3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]methanone
CID 134788782
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 63516166
1-(3,4-dihydroxypyrrolidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 106669285
1-(piperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 51073773
1-(2,2-dimethylmorpholine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461376
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461468
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-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carbonitrile
CID 167928688
1-[(2R)-2-(4-fluorophenyl)morpholine-4-carbonyl]cyclohexane-1-carbonitrile
CID 94677382

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3-(morpholine-4-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-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile (CID 131686782) is 1-[(3aR,6aS)-3-(morpholine-4-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-(morpholine-4-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-(morpholine-4-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)N4CCOCC4)=NO[C@@H]3C2)CCCC1.
What is the InChIKey of 1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is MUTUFIWRWMNWRL-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22N4O4/c18-11-17(3-1-2-4-17)16(23)21-9-12-13(10-21)25-19-14(12)15(22)20-5-7-24-8-6-20/h12-13H,1-10H2/t12-,13+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile?
1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131686782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).