(3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

C18H24N2O3 — CID 97362617

IUPAC(3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCCc1ccc(C(=O)N2C[C@@H]3COC[C@@H](C(=O)NC)[C@@H]3C2)cc1
InChIInChI=1S/C18H24N2O3/c1-3-12-4-6-13(7-5-12)18(22)20-8-14-10-23-11-16(15(14)9-20)17(21)19-2/h4-7,14-16H,3,8-11H2,1-2H3,(H,19,21)/t14-,15-,16-/m1/s1
InChIKeyUIRXCRDXTWRDLJ-BZUAXINKSA-N
MW316.40 g/mol
LogP1.33
Rot. Bonds3

About (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide

(3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (PubChem CID 97362617) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.

Molecular Properties

Compound Name(3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
PubChem CID97362617
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
SMILESCCc1ccc(C(=O)N2C[C@@H]3COC[C@@H](C(=O)NC)[C@@H]3C2)cc1
InChIInChI=1S/C18H24N2O3/c1-3-12-4-6-13(7-5-12)18(22)20-8-14-10-23-11-16(15(14)9-20)17(21)19-2/h4-7,14-16H,3,8-11H2,1-2H3,(H,19,21)/t14-,15-,16-/m1/s1
InChIKeyUIRXCRDXTWRDLJ-BZUAXINKSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide with MolForge

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Related Compounds

(3aS,7S,7aS)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 133139636
[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(4-ethylphenyl)methanone
CID 121451763
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl-(4-ethylphenyl)methanone
CID 74881662
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
2-[1-(4-ethylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681101
[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
CID 97377908
(3-azidoazetidin-1-yl)-(4-ethylphenyl)methanone
CID 121200689
[(3R,3aR,6aS)-3-methoxy-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(4-ethylphenyl)methanone
CID 139020762
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
(4-ethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426419
N-(4-ethylphenyl)-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66265259
[6-(4-ethylphenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 156560968

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The IUPAC name of (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide (CID 97362617) is (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide.
What is the SMILES notation for (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The canonical SMILES for (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is CCc1ccc(C(=O)N2C[C@@H]3COC[C@@H](C(=O)NC)[C@@H]3C2)cc1.
What is the InChIKey of (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
The InChIKey is UIRXCRDXTWRDLJ-BZUAXINKSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-12-4-6-13(7-5-12)18(22)20-8-14-10-23-11-16(15(14)9-20)17(21)19-2/h4-7,14-16H,3,8-11H2,1-2H3,(H,19,21)/t14-,15-,16-/m1/s1.
What are the key properties of (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide?
(3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-2-(4-ethylbenzoyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide is sourced from PubChem (CID 97362617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).