(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide

C16H22N2O3 — CID 134689950

IUPAC(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
SMILESCCO[C@H]1CN(C(=O)NCc2ccccc2)[C@H]2COC[C@@H]12
InChIInChI=1S/C16H22N2O3/c1-2-21-15-9-18(14-11-20-10-13(14)15)16(19)17-8-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,17,19)/t13-,14+,15+/m1/s1
InChIKeyPRYWJRAXIOBWEH-ILXRZTDVSA-N
MW290.36 g/mol
LogP1.63
Rot. Bonds4

About (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide

(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide (PubChem CID 134689950) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
PubChem CID134689950
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
SMILESCCO[C@H]1CN(C(=O)NCc2ccccc2)[C@H]2COC[C@@H]12
InChIInChI=1S/C16H22N2O3/c1-2-21-15-9-18(14-11-20-10-13(14)15)16(19)17-8-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,17,19)/t13-,14+,15+/m1/s1
InChIKeyPRYWJRAXIOBWEH-ILXRZTDVSA-N
XLogP1.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(4-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 53098563
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CID 46577481
1-[2-[Benzyl(methyl)amino]propyl]-3-(oxolan-2-ylmethyl)urea
CID 72137066
9-methyl-N-[oxolan-2-yl(phenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 75423401
1-Benzyl-1-(2-hydroxy-2-methylpropyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 84598160
1-Benzyl-1-(2-hydroxy-2-methylpropyl)-3-(2-methyloxolan-3-yl)urea
CID 84598746
[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155742056
(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one
CID 11208623
3-Cyclopropyl-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 49467042
3-Cyclohexyl-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 49539228
1-Cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 53577420
1-[(4-Fluorophenyl)-(oxolan-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 60569431

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide?
The IUPAC name of (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide (CID 134689950) is (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide?
The canonical SMILES for (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide is CCO[C@H]1CN(C(=O)NCc2ccccc2)[C@H]2COC[C@@H]12.
What is the InChIKey of (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide?
The InChIKey is PRYWJRAXIOBWEH-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-15-9-18(14-11-20-10-13(14)15)16(19)17-8-12-6-4-3-5-7-12/h3-7,13-15H,2,8-11H2,1H3,(H,17,19)/t13-,14+,15+/m1/s1.
What are the key properties of (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide?
(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide has a molecular weight of 290.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide is sourced from PubChem (CID 134689950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).