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

C16H26N2O3 — CID 110155655

IUPAC1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-cyclopropylethanone
SMILESCC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)CC1CC1
InChIInChI=1S/C16H26N2O3/c1-11(20)17-6-5-14-13(9-17)8-16(2,10-19)18(14)15(21)7-12-3-4-12/h12-14,19H,3-10H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyQTLCSGABAVHQFP-OFQRWUPVSA-N
MW294.39 g/mol
LogP1.01
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-cyclopropylethanone

1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-cyclopropylethanone (PubChem CID 110155655) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 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-cyclopropylethanone.

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-cyclopropylethanone
PubChem CID110155655
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-cyclopropylethanone
SMILESCC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)CC1CC1
InChIInChI=1S/C16H26N2O3/c1-11(20)17-6-5-14-13(9-17)8-16(2,10-19)18(14)15(21)7-12-3-4-12/h12-14,19H,3-10H2,1-2H3/t13-,14-,16+/m0/s1
InChIKeyQTLCSGABAVHQFP-OFQRWUPVSA-N
XLogP1.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R,3aS,7aS)-1-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110156576
1-[(2R,3aS,7aS)-5-(4,4-difluorocyclohexanecarbonyl)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110156577
(3S)-3-(hydroxymethyl)-N,N-dimethyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxamide
CID 170357050
(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10560449
(3S)-7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10774306
7-ethyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 85263910
1-[(2R,3AS,7AS)-2-(Hydroxymethyl)-2-methyl-hexahydro-1H-pyrrolo[3,2-C]pyridin-5-YL]ethanone
CID 110155571
1-[2-Acetyl-3-(hydroxymethyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-cyclopropylethanone
CID 110155656
2-[(2R,3AS,7AS)-5-Acetyl-2-(hydroxymethyl)-2-methyl-hexahydropyrrolo[3,2-C]pyridin-1-YL]-N,N-dimethylacetamide
CID 110155667
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
4-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-4-oxobutanoic acid
CID 110155871
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

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-cyclopropylethanone?
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-cyclopropylethanone (CID 110155655) 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-cyclopropylethanone.
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-cyclopropylethanone?
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-cyclopropylethanone is CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)CC1CC1.
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-cyclopropylethanone?
The InChIKey is QTLCSGABAVHQFP-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(20)17-6-5-14-13(9-17)8-16(2,10-19)18(14)15(21)7-12-3-4-12/h12-14,19H,3-10H2,1-2H3/t13-,14-,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-cyclopropylethanone?
1-[(2R,3aS,7aS)-5-acetyl-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-1-yl]-2-cyclopropylethanone has a molecular weight of 294.39 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-cyclopropylethanone is sourced from PubChem (CID 110155655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).