(3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide

C16H27N3O4 — CID 138049754

IUPAC(3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
SMILESCCO[C@@]1(C)C[C@H]1NC(=O)N1C[C@@H]2COCC[C@]2(C(=O)NC)C1
InChIInChI=1S/C16H27N3O4/c1-4-23-15(2)7-12(15)18-14(21)19-8-11-9-22-6-5-16(11,10-19)13(20)17-3/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11-,12-,15+,16+/m1/s1
InChIKeyFSUYWTNBDCXQEQ-MPTQWLOMSA-N
MW325.41 g/mol
LogP0.35
Rot. Bonds4

About (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide

(3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide (PubChem CID 138049754) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide.

Molecular Properties

Compound Name(3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
PubChem CID138049754
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
SMILESCCO[C@@]1(C)C[C@H]1NC(=O)N1C[C@@H]2COCC[C@]2(C(=O)NC)C1
InChIInChI=1S/C16H27N3O4/c1-4-23-15(2)7-12(15)18-14(21)19-8-11-9-22-6-5-16(11,10-19)13(20)17-3/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11-,12-,15+,16+/m1/s1
InChIKeyFSUYWTNBDCXQEQ-MPTQWLOMSA-N
XLogP0.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide with MolForge

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Related Compounds

1-[(3aR,7aR)-7a-(methylcarbamoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 154767501
(3aS,7aS)-7a-N-methyl-2-N-(2-phenylprop-2-enyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
CID 138017857
(3aS,7aS)-7a-N-methyl-2-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide
CID 138017853
(3aS,7aS)-2-(2-ethylsulfonylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628878
(3aS,7aS)-2-(2-pentoxyacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629122
(3aS,7aS)-2-(4-cyanooxane-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628449
(3aS,7aS)-2-[3-(2-methoxyethoxy)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627344
(3aS,7aS)-2-[2-(diethylsulfamoyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627516
(3aS,6aR)-2-[(4,4-dimethyloxolan-3-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016720
(3aS,7aS)-2-(3-methylsulfanylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626602
(3aS,7aS)-2-[2-(1-adamantyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628926
(3aR,7aR)-2-[2-(4-methoxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337660

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
The IUPAC name of (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide (CID 138049754) is (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide.
What is the SMILES notation for (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
The canonical SMILES for (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide is CCO[C@@]1(C)C[C@H]1NC(=O)N1C[C@@H]2COCC[C@]2(C(=O)NC)C1.
What is the InChIKey of (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
The InChIKey is FSUYWTNBDCXQEQ-MPTQWLOMSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-4-23-15(2)7-12(15)18-14(21)19-8-11-9-22-6-5-16(11,10-19)13(20)17-3/h11-12H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11-,12-,15+,16+/m1/s1.
What are the key properties of (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide?
(3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide has a molecular weight of 325.41 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-N-[(1R,2S)-2-ethoxy-2-methylcyclopropyl]-7a-N-methyl-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-2,7a-dicarboxamide is sourced from PubChem (CID 138049754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).