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

C15H26N2O4 — CID 110155671

IUPAC1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C15H26N2O4/c1-11(19)16-6-4-13-12(9-16)8-15(2,10-18)17(13)14(20)5-7-21-3/h12-13,18H,4-10H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyUYKXJWKNLFUGHV-KCQAQPDRSA-N
MW298.38 g/mol
LogP0.24
Rot. Bonds4

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

1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one (PubChem CID 110155671) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one
PubChem CID110155671
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C15H26N2O4/c1-11(19)16-6-4-13-12(9-16)8-15(2,10-18)17(13)14(20)5-7-21-3/h12-13,18H,4-10H2,1-3H3/t12-,13-,15+/m0/s1
InChIKeyUYKXJWKNLFUGHV-KCQAQPDRSA-N
XLogP0.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one (CID 110155671) is 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO.
What is the InChIKey of 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one?
The InChIKey is UYKXJWKNLFUGHV-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-11(19)16-6-4-13-12(9-16)8-15(2,10-18)17(13)14(20)5-7-21-3/h12-13,18H,4-10H2,1-3H3/t12-,13-,15+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one?
1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one has a molecular weight of 298.38 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 110155671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).