(3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

C20H26F2N2O3 — CID 125245502

IUPAC(3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESO=C(NCC1CCOCC1)[C@@H]1CN(Cc2cccc(F)c2F)[C@@H]2CCO[C@H]21
InChIInChI=1S/C20H26F2N2O3/c21-16-3-1-2-14(18(16)22)11-24-12-15(19-17(24)6-9-27-19)20(25)23-10-13-4-7-26-8-5-13/h1-3,13,15,17,19H,4-12H2,(H,23,25)/t15-,17-,19+/m1/s1
InChIKeyNQZIYFQLTFPQGQ-SUMDDJOVSA-N
MW380.44 g/mol
LogP2.10
Rot. Bonds5

About (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide

(3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 125245502) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID125245502
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name(3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESO=C(NCC1CCOCC1)[C@@H]1CN(Cc2cccc(F)c2F)[C@@H]2CCO[C@H]21
InChIInChI=1S/C20H26F2N2O3/c21-16-3-1-2-14(18(16)22)11-24-12-15(19-17(24)6-9-27-19)20(25)23-10-13-4-7-26-8-5-13/h1-3,13,15,17,19H,4-12H2,(H,23,25)/t15-,17-,19+/m1/s1
InChIKeyNQZIYFQLTFPQGQ-SUMDDJOVSA-N
XLogP2.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide with MolForge

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Related Compounds

1-[(2-fluorophenyl)methyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 46110032
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CID 97422366
(3aR,6R,6aS)-4-(3-fluorobenzoyl)-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 129554425
5-{2-[(3-Fluorobenzyl)amino]ethyl}-1-(2-isopropoxyethyl)-2-pyrrolidinone
CID 45169662
5-[2-[(4-Fluorophenyl)methylamino]ethyl]-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 45191639
1-(Oxolan-2-ylmethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 45226370
5-[2-[(2-Fluorophenyl)methylamino]ethyl]-1-(oxolan-3-yl)pyrrolidin-2-one
CID 45929858
N-[[(1S,3R,6S)-7-[(2-fluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]cyclohexanecarboxamide
CID 60183496
N-[[(1R,3S,6R)-7-[(2-fluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]cyclohexanecarboxamide
CID 60183749
N-[[(1S,3S,6S)-7-[(2-fluorophenyl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]cyclohexanecarboxamide
CID 60188854
(3aR,6R,6aS)-4-[(2-fluoro-5-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
CID 134689605
2-[(2R,3aR,6aS)-5-[(2-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 134690018

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The IUPAC name of (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 125245502) is (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide.
What is the SMILES notation for (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The canonical SMILES for (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is O=C(NCC1CCOCC1)[C@@H]1CN(Cc2cccc(F)c2F)[C@@H]2CCO[C@H]21.
What is the InChIKey of (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is NQZIYFQLTFPQGQ-SUMDDJOVSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c21-16-3-1-2-14(18(16)22)11-24-12-15(19-17(24)6-9-27-19)20(25)23-10-13-4-7-26-8-5-13/h1-3,13,15,17,19H,4-12H2,(H,23,25)/t15-,17-,19+/m1/s1.
What are the key properties of (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-4-[(2,3-difluorophenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 125245502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).