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

C16H28N2O4 — CID 110155873

IUPAC1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C16H28N2O4/c1-11(20)17-7-6-13-12(9-17)8-16(4,10-19)18(13)14(21)15(2,3)22-5/h12-13,19H,6-10H2,1-5H3/t12-,13-,16+/m0/s1
InChIKeyJGNBOFLPJVIITH-HEHGZKQESA-N
MW312.41 g/mol
LogP0.63
Rot. Bonds3

About 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-methoxy-2-methylpropan-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]-2-methoxy-2-methylpropan-1-one (PubChem CID 110155873) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 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]-2-methoxy-2-methylpropan-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]-2-methoxy-2-methylpropan-1-one
PubChem CID110155873
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-methoxy-2-methylpropan-1-one
SMILESCOC(C)(C)C(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO
InChIInChI=1S/C16H28N2O4/c1-11(20)17-7-6-13-12(9-17)8-16(4,10-19)18(13)14(21)15(2,3)22-5/h12-13,19H,6-10H2,1-5H3/t12-,13-,16+/m0/s1
InChIKeyJGNBOFLPJVIITH-HEHGZKQESA-N
XLogP0.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-2-methoxy-2-methylpropan-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]-2-methoxy-2-methylpropan-1-one (CID 110155873) is 1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-methoxy-2-methylpropan-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]-2-methoxy-2-methylpropan-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]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=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]-2-methoxy-2-methylpropan-1-one?
The InChIKey is JGNBOFLPJVIITH-HEHGZKQESA-N. The full InChI is InChI=1S/C16H28N2O4/c1-11(20)17-7-6-13-12(9-17)8-16(4,10-19)18(13)14(21)15(2,3)22-5/h12-13,19H,6-10H2,1-5H3/t12-,13-,16+/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]-2-methoxy-2-methylpropan-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]-2-methoxy-2-methylpropan-1-one has a molecular weight of 312.41 g/mol, XLogP of 0.63, 3 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]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 110155873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).