1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone

C11H20N2O2 — CID 110155571

IUPAC1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2N[C@@](C)(CO)C[C@H]2C1
InChIInChI=1S/C11H20N2O2/c1-8(15)13-4-3-10-9(6-13)5-11(2,7-14)12-10/h9-10,12,14H,3-7H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyWKVOVVVIPIMMTM-GARJFASQSA-N
MW212.29 g/mol
LogP-0.03
Rot. Bonds1

About 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone

1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (PubChem CID 110155571) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
PubChem CID110155571
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2N[C@@](C)(CO)C[C@H]2C1
InChIInChI=1S/C11H20N2O2/c1-8(15)13-4-3-10-9(6-13)5-11(2,7-14)12-10/h9-10,12,14H,3-7H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyWKVOVVVIPIMMTM-GARJFASQSA-N
XLogP-0.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The IUPAC name of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone (CID 110155571) is 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The canonical SMILES for 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is CC(=O)N1CC[C@@H]2N[C@@](C)(CO)C[C@H]2C1.
What is the InChIKey of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
The InChIKey is WKVOVVVIPIMMTM-GARJFASQSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-8(15)13-4-3-10-9(6-13)5-11(2,7-14)12-10/h9-10,12,14H,3-7H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone?
1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone has a molecular weight of 212.29 g/mol, XLogP of -0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aS,7aS)-2-(hydroxymethyl)-2-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 110155571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).