ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate

C10H15NO3 — CID 13088886

IUPACethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)7-5-6-11-8(7)3-4-9(11)12/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyQQSXXWGUTHZSBR-YUMQZZPRSA-N
MW197.23 g/mol
LogP0.56
Rot. Bonds2

About ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate

ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 13088886) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID13088886
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCCOC(=O)[C@H]1CCN2C(=O)CC[C@@H]12
InChIInChI=1S/C10H15NO3/c1-2-14-10(13)7-5-6-11-8(7)3-4-9(11)12/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeyQQSXXWGUTHZSBR-YUMQZZPRSA-N
XLogP0.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Chysin A
CID 12345304
ethyl (1R,7aR)-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11240842
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-methylbutanoate
CID 163053575
Ethyl 2,3-dioxohexahydro-1h-pyrrolizine-1-carboxylate
CID 276554
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 558075
ethyl 2-[(2R,8R)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]acetate
CID 177853140
(7R,8S)-7-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10749410
methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
CID 118109421
(+)-1-Hydroxymethyl-pyrrolizidine butanoic acid ester
CID 67189194
Pyrrolizin-1,7-dione-6-carboxylic acid, methyl(ester)
CID 558485
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 13088886) is ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate is CCOC(=O)[C@H]1CCN2C(=O)CC[C@@H]12.
What is the InChIKey of ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is QQSXXWGUTHZSBR-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-14-10(13)7-5-6-11-8(7)3-4-9(11)12/h7-8H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate?
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 13088886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).