(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C19H26N2O3 — CID 129378260

IUPAC(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCC[C@H](C)Oc1cccc(NC(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@H]3O2)c1
InChIInChI=1S/C19H26N2O3/c1-3-12(2)23-14-6-4-5-13(9-14)20-19(22)21-10-15-16(11-21)18-8-7-17(15)24-18/h4-6,9,12,15-18H,3,7-8,10-11H2,1-2H3,(H,20,22)/t12-,15+,16+,17+,18+/m0/s1
InChIKeyNZPMLIMUCAFKER-DYTBSURPSA-N
MW330.43 g/mol
LogP3.51
Rot. Bonds4

About (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 129378260) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID129378260
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCC[C@H](C)Oc1cccc(NC(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@H]3O2)c1
InChIInChI=1S/C19H26N2O3/c1-3-12(2)23-14-6-4-5-13(9-14)20-19(22)21-10-15-16(11-21)18-8-7-17(15)24-18/h4-6,9,12,15-18H,3,7-8,10-11H2,1-2H3,(H,20,22)/t12-,15+,16+,17+,18+/m0/s1
InChIKeyNZPMLIMUCAFKER-DYTBSURPSA-N
XLogP3.51
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

1-N-(3-butan-2-yloxyphenyl)-3-N-ethylpiperidine-1,3-dicarboxamide
CID 49117902
4-benzyl-N-(3-butan-2-yloxyphenyl)piperazine-1-carboxamide
CID 60582953
(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 129378263
N-(3-butan-2-yloxyphenyl)-2-(cyclopropylamino)acetamide
CID 62327374
(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 100616772
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
4-(3-butan-2-yloxyanilino)cyclohexan-1-ol
CID 106594573
3-amino-N-(3-butan-2-yloxyphenyl)propanamide
CID 62327879
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutyl)urea
CID 47392400
2-amino-N-(3-butan-2-yloxyphenyl)pentanamide
CID 55059966
2-(3-butan-2-yloxyanilino)-1-pyrrolidin-1-ylethanone
CID 62328413
3-amino-N-(3-butan-2-yloxyphenyl)cyclohexane-1-carboxamide
CID 63044900

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 129378260) is (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is CC[C@H](C)Oc1cccc(NC(=O)N2C[C@@H]3[C@@H](C2)[C@H]2CC[C@H]3O2)c1.
What is the InChIKey of (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is NZPMLIMUCAFKER-DYTBSURPSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-3-12(2)23-14-6-4-5-13(9-14)20-19(22)21-10-15-16(11-21)18-8-7-17(15)24-18/h4-6,9,12,15-18H,3,7-8,10-11H2,1-2H3,(H,20,22)/t12-,15+,16+,17+,18+/m0/s1.
What are the key properties of (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 129378260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).