3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile

C18H20N2O3 — CID 133142377

IUPAC3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@@H](OCC3CC3)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C18H20N2O3/c19-7-13-2-1-3-14(6-13)18(21)20-8-17(23-9-12-4-5-12)15-10-22-11-16(15)20/h1-3,6,12,15-17H,4-5,8-11H2/t15-,16+,17-/m1/s1
InChIKeyIQURBRKROMOPCT-IXDOHACOSA-N
MW312.37 g/mol
LogP1.82
Rot. Bonds4

About 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile

3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile (PubChem CID 133142377) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
PubChem CID133142377
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2C[C@@H](OCC3CC3)[C@@H]3COC[C@@H]32)c1
InChIInChI=1S/C18H20N2O3/c19-7-13-2-1-3-14(6-13)18(21)20-8-17(23-9-12-4-5-12)15-10-22-11-16(15)20/h1-3,6,12,15-17H,4-5,8-11H2/t15-,16+,17-/m1/s1
InChIKeyIQURBRKROMOPCT-IXDOHACOSA-N
XLogP1.82
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S,3aS,6aR)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
CID 133143217
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459568
4-[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile
CID 155902362
[(3S,3aS,6aR)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-thiophen-2-ylmethanone
CID 133140875
[(3S,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methoxyphenyl)methanone
CID 97461541
3-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl]benzonitrile
CID 97458976
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(5-ethyl-2-methylmorpholine-4-carbonyl)benzonitrile
CID 60645396
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100
[(3S,3aS,7aR)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-phenylmethanone
CID 97461558

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The IUPAC name of 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile (CID 133142377) is 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2C[C@@H](OCC3CC3)[C@@H]3COC[C@@H]32)c1.
What is the InChIKey of 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
The InChIKey is IQURBRKROMOPCT-IXDOHACOSA-N. The full InChI is InChI=1S/C18H20N2O3/c19-7-13-2-1-3-14(6-13)18(21)20-8-17(23-9-12-4-5-12)15-10-22-11-16(15)20/h1-3,6,12,15-17H,4-5,8-11H2/t15-,16+,17-/m1/s1.
What are the key properties of 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile?
3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile has a molecular weight of 312.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,6aR)-3-(cyclopropylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carbonyl]benzonitrile is sourced from PubChem (CID 133142377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).