ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C12H25NO2 — CID 169182109

IUPACethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC.CC.O=C1CCC2(CO)CCCN12
InChIInChI=1S/C8H13NO2.2C2H6/c10-6-8-3-1-5-9(8)7(11)2-4-8;2*1-2/h10H,1-6H2;2*1-2H3
InChIKeyMTDUUNRMSYPEME-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.19
Rot. Bonds1

About ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 169182109) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Nameethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID169182109
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Nameethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC.CC.O=C1CCC2(CO)CCCN12
InChIInChI=1S/C8H13NO2.2C2H6/c10-6-8-3-1-5-9(8)7(11)2-4-8;2*1-2/h10H,1-6H2;2*1-2H3
InChIKeyMTDUUNRMSYPEME-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-Fluoro-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 156117399
(8S)-6,6-difluoro-8-(hydroxymethyl)-1,2,5,7-tetrahydropyrrolizin-3-one
CID 164943269
Rel-(2R,6R,7aS)-2-fluoro-6-hydroxy-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 166137199
(6R,7aS)-6-Fluoro-7a-(hydroxymethyl)hexahydro-3H-pyrrolizin-3-one
CID 166139975
rel-(6S,8R)-6-fluoro-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166638443
(6R,8S)-6-fluoro-8-(methoxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 167294861
(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 169009488
(6R,8S)-6-fluoro-8-[(2-methylpropan-2-yl)oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 172177735
(2R,8S)-2-fluoro-8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 172288125
(2'R,6S,8S)-2'-fluoro-8-(hydroxymethyl)spiro[1,2,5,7-tetrahydropyrrolizine-6,1'-cyclopropane]-3-one
CID 176776357
(2'R,6R,8S)-2'-fluoro-8-(hydroxymethyl)spiro[1,2,5,7-tetrahydropyrrolizine-6,1'-cyclopropane]-3-one
CID 176776404
(2'S,6S,8S)-2'-fluoro-8-(hydroxymethyl)spiro[1,2,5,7-tetrahydropyrrolizine-6,1'-cyclopropane]-3-one
CID 176776725

Frequently Asked Questions

What is the IUPAC name of ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 169182109) is ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is CC.CC.O=C1CCC2(CO)CCCN12.
What is the InChIKey of ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is MTDUUNRMSYPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2.2C2H6/c10-6-8-3-1-5-9(8)7(11)2-4-8;2*1-2/h10H,1-6H2;2*1-2H3.
What are the key properties of ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 215.34 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-(hydroxymethyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 169182109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).