2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide

C15H27N3O3 — CID 110155667

IUPAC2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2CC(=O)N(C)C
InChIInChI=1S/C15H27N3O3/c1-11(20)17-6-5-13-12(8-17)7-15(2,10-19)18(13)9-14(21)16(3)4/h12-13,19H,5-10H2,1-4H3/t12-,13-,15+/m0/s1
InChIKeyAKTLTJXYAWMVQH-KCQAQPDRSA-N
MW297.40 g/mol
LogP-0.23
Rot. Bonds3

About 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide

2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 110155667) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
PubChem CID110155667
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2CC(=O)N(C)C
InChIInChI=1S/C15H27N3O3/c1-11(20)17-6-5-13-12(8-17)7-15(2,10-19)18(13)9-14(21)16(3)4/h12-13,19H,5-10H2,1-4H3/t12-,13-,15+/m0/s1
InChIKeyAKTLTJXYAWMVQH-KCQAQPDRSA-N
XLogP-0.23
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide (CID 110155667) is 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide is CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2CC(=O)N(C)C.
What is the InChIKey of 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
The InChIKey is AKTLTJXYAWMVQH-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-11(20)17-6-5-13-12(8-17)7-15(2,10-19)18(13)9-14(21)16(3)4/h12-13,19H,5-10H2,1-4H3/t12-,13-,15+/m0/s1.
What are the key properties of 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide?
2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 297.40 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 110155667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).