(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

C10H17NO2 — CID 130756851

IUPAC(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@@H]2[C@H](CO)CCCCN12
InChIInChI=1S/C10H17NO2/c12-7-8-3-1-2-6-11-9(8)4-5-10(11)13/h8-9,12H,1-7H2/t8-,9+/m0/s1
InChIKeyIECREVJLVCBNAP-DTWKUNHWSA-N
MW183.25 g/mol
LogP0.77
Rot. Bonds1

About (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one

(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 130756851) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
PubChem CID130756851
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@@H]2[C@H](CO)CCCCN12
InChIInChI=1S/C10H17NO2/c12-7-8-3-1-2-6-11-9(8)4-5-10(11)13/h8-9,12H,1-7H2/t8-,9+/m0/s1
InChIKeyIECREVJLVCBNAP-DTWKUNHWSA-N
XLogP0.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one with MolForge

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Related Compounds

(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10888327
3-amino-1-[2-(hydroxymethyl)cyclohexyl]piperidin-2-one
CID 106367861
7-(iodomethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 85145376
8-amino-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 82416566
2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)acetic acid
CID 82399008
[(2S)-2-(azetidin-1-yl)cyclohexyl]methanol
CID 58117124
(8S,8aR)-8-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 127256799
1-[2-(hydroxymethyl)cyclohexyl]-4-methylpiperidine-2,6-dione
CID 114179218
[2-(azepan-1-yl)cyclopentyl]methanol
CID 106364698
(8S,8aR)-8-acetyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 131856644
[(8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methanol
CID 11019091
(1S,8aS)-1-(hydroxymethyl)-7,7-dimethyl-1,2,3,6,8,8a-hexahydroindolizin-5-one
CID 130756852

Frequently Asked Questions

What is the IUPAC name of (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one (CID 130756851) is (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is O=C1CC[C@@H]2[C@H](CO)CCCCN12.
What is the InChIKey of (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is IECREVJLVCBNAP-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17NO2/c12-7-8-3-1-2-6-11-9(8)4-5-10(11)13/h8-9,12H,1-7H2/t8-,9+/m0/s1.
What are the key properties of (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one?
(9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 183.25 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,9aR)-9-(hydroxymethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 130756851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).