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

C21H29FN2O3 — CID 134690442

IUPAC(3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCc1c(F)cccc1CN1C[C@@H](C(=O)NCC2CCOCC2)[C@@H]2OCC[C@H]21
InChIInChI=1S/C21H29FN2O3/c1-14-16(3-2-4-18(14)22)12-24-13-17(20-19(24)7-10-27-20)21(25)23-11-15-5-8-26-9-6-15/h2-4,15,17,19-20H,5-13H2,1H3,(H,23,25)/t17-,19-,20+/m1/s1
InChIKeyJRNPOWCKAZSIOM-RLLQIKCJSA-N
MW376.47 g/mol
LogP2.27
Rot. Bonds5

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

(3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (PubChem CID 134690442) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is (3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
PubChem CID134690442
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name(3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide
SMILESCc1c(F)cccc1CN1C[C@@H](C(=O)NCC2CCOCC2)[C@@H]2OCC[C@H]21
InChIInChI=1S/C21H29FN2O3/c1-14-16(3-2-4-18(14)22)12-24-13-17(20-19(24)7-10-27-20)21(25)23-11-15-5-8-26-9-6-15/h2-4,15,17,19-20H,5-13H2,1H3,(H,23,25)/t17-,19-,20+/m1/s1
InChIKeyJRNPOWCKAZSIOM-RLLQIKCJSA-N
XLogP2.27
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)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

(2S,4R)-1-[(3aR,6S,6aR)-4-acetyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carbonyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140419
(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-[(4-Fluorophenyl)methylamino]ethyl]-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 45191639
(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
(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
1-(4-acetyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carbonyl)-4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165140335
(5S,7S,7aR)-7-fluoro-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168244552
(5S,7aR)-3'-fluoro-5-phenylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168244740
(5S,7aR)-5-(3,5-difluorophenyl)-3'-methylspiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168244767
(5S,7aR)-5-(3-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168245111
(5S,7aR)-5-(2,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168245318
(5S,7aR)-5-(2-fluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
CID 168245694

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide (CID 134690442) is (3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)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-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is Cc1c(F)cccc1CN1C[C@@H](C(=O)NCC2CCOCC2)[C@@H]2OCC[C@H]21.
What is the InChIKey of (3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
The InChIKey is JRNPOWCKAZSIOM-RLLQIKCJSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-14-16(3-2-4-18(14)22)12-24-13-17(20-19(24)7-10-27-20)21(25)23-11-15-5-8-26-9-6-15/h2-4,15,17,19-20H,5-13H2,1H3,(H,23,25)/t17-,19-,20+/m1/s1.
What are the key properties of (3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide?
(3aR,6R,6aS)-4-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide has a molecular weight of 376.47 g/mol, XLogP of 2.27, 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-[(3-fluoro-2-methylphenyl)methyl]-N-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide is sourced from PubChem (CID 134690442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).