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

C9H13NO3 — CID 11816245

IUPACmethyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@H]1CCN2CCC(=O)[C@@H]12
InChIInChI=1S/C9H13NO3/c1-13-9(12)6-2-4-10-5-3-7(11)8(6)10/h6,8H,2-5H2,1H3/t6-,8+/m0/s1
InChIKeySLUDNQCNLDBKCE-POYBYMJQSA-N
MW183.21 g/mol
LogP-0.18
Rot. Bonds1

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

methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate (PubChem CID 11816245) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
PubChem CID11816245
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
SMILESCOC(=O)[C@H]1CCN2CCC(=O)[C@@H]12
InChIInChI=1S/C9H13NO3/c1-13-9(12)6-2-4-10-5-3-7(11)8(6)10/h6,8H,2-5H2,1H3/t6-,8+/m0/s1
InChIKeySLUDNQCNLDBKCE-POYBYMJQSA-N
XLogP-0.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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
methyl (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581
methyl (1R,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate
CID 11206173
ethyl (8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 134924768
heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11426028
heptyl (8R)-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 101265682
ethyl hexahydro-1H-pyrrolizine-1-carboxylate
CID 11805402
Ethyl 1-oxo-2,3,5,6,7,8-hexahydropyrrolizine-2-carboxylate
CID 13355960
butyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 54264597

Frequently Asked Questions

What is the IUPAC name of methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate?
The IUPAC name of methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate (CID 11816245) is methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate is COC(=O)[C@H]1CCN2CCC(=O)[C@@H]12.
What is the InChIKey of methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate?
The InChIKey is SLUDNQCNLDBKCE-POYBYMJQSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)6-2-4-10-5-3-7(11)8(6)10/h6,8H,2-5H2,1H3/t6-,8+/m0/s1.
What are the key properties of methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate?
methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8R)-7-oxo-1,2,3,5,6,8-hexahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 11816245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).