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

C9H13NO3 — CID 11008581

IUPACmethyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H13NO3/c1-13-9(12)6-5-8(11)10-4-2-3-7(6)10/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeySGDJTXAHRAHLTO-BQBZGAKWSA-N
MW183.21 g/mol
LogP0.17
Rot. Bonds1

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

methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 11008581) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
PubChem CID11008581
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)N2CCC[C@@H]12
InChIInChI=1S/C9H13NO3/c1-13-9(12)6-5-8(11)10-4-2-3-7(6)10/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeySGDJTXAHRAHLTO-BQBZGAKWSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.17
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
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
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
Pyrrolizin-1,7-dione-6-carboxylic acid, methyl(ester)
CID 558485
methyl (1R,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
CID 11206173
Dimethyl 2-(1-methoxycarbonylpyrrolidin-2-yl)butanedioate
CID 11219528
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
CID 11816245

Frequently Asked Questions

What is the IUPAC name of methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate (CID 11008581) is methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate is COC(=O)[C@H]1CC(=O)N2CCC[C@@H]12.
What is the InChIKey of methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is SGDJTXAHRAHLTO-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)6-5-8(11)10-4-2-3-7(6)10/h6-7H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate?
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 11008581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).