(9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one

C11H17NO2 — CID 130668261

IUPAC(9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@H]2C(CCO)=CCCCN12
InChIInChI=1S/C11H17NO2/c13-8-6-9-3-1-2-7-12-10(9)4-5-11(12)14/h3,10,13H,1-2,4-8H2/t10-/m0/s1
InChIKeyBLARFURJDNMKEK-JTQLQIEISA-N
MW195.26 g/mol
LogP1.08
Rot. Bonds2

About (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one

(9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 130668261) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
PubChem CID130668261
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@H]2C(CCO)=CCCCN12
InChIInChI=1S/C11H17NO2/c13-8-6-9-3-1-2-7-12-10(9)4-5-11(12)14/h3,10,13H,1-2,4-8H2/t10-/m0/s1
InChIKeyBLARFURJDNMKEK-JTQLQIEISA-N
XLogP1.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one with MolForge

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Related Compounds

ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoic acid
CID 10775454
2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetic acid
CID 16680384
2-(Cyclohexen-1-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 63564031
2-(Cyclohexen-1-yl)-1-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 113627111

Frequently Asked Questions

What is the IUPAC name of (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one (CID 130668261) is (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one is O=C1CC[C@H]2C(CCO)=CCCCN12.
What is the InChIKey of (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is BLARFURJDNMKEK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NO2/c13-8-6-9-3-1-2-7-12-10(9)4-5-11(12)14/h3,10,13H,1-2,4-8H2/t10-/m0/s1.
What are the key properties of (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
(9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 195.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9-(2-hydroxyethyl)-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 130668261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).