methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate

C9H11NO3 — CID 11126876

IUPACmethyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate
SMILESCOC(=O)C1=CCN2C(=O)CCC12
InChIInChI=1S/C9H11NO3/c1-13-9(12)6-4-5-10-7(6)2-3-8(10)11/h4,7H,2-3,5H2,1H3
InChIKeyBKVIUEIUFSVMOA-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.09
Rot. Bonds1

About methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate

methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate (PubChem CID 11126876) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate
PubChem CID11126876
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate
SMILESCOC(=O)C1=CCN2C(=O)CCC12
InChIInChI=1S/C9H11NO3/c1-13-9(12)6-4-5-10-7(6)2-3-8(10)11/h4,7H,2-3,5H2,1H3
InChIKeyBKVIUEIUFSVMOA-UHFFFAOYSA-N
XLogP0.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-O-tert-Butyl 5-O-methyl 9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180350
Methyl (6R)-9-methyl-9-azabicyclo(4.2.1)non-4-ene-5-carboxylate
CID 180363
O9-tert-Butyl O5-methyl (6R)-9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180404
Methyl 8-methyl-3,5,6,7-tetrahydropyrrolizine-1-carboxylate
CID 331356
methyl 2,3,5,6,7,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9-carboxylate
CID 11217799
ethyl 2,3,5,7a-tetrahydro-1H-pyrrolizine-7-carboxylate
CID 13694752
methyl 3-oxo-2,5,6,8a-tetrahydro-1H-indolizine-8-carboxylate
CID 15632608
methyl (E)-5-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)pent-2-enoate
CID 101203271
methyl (E)-6-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hex-2-enoate
CID 101203272
methyl (E)-7-(2-buta-1,3-dien-2-yl-5-oxopyrrolidin-1-yl)hept-2-enoate
CID 101203273
Dimethyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 68252859
ethyl (8S)-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
CID 130395838

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate (CID 11126876) is methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate is COC(=O)C1=CCN2C(=O)CCC12.
What is the InChIKey of methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate?
The InChIKey is BKVIUEIUFSVMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)6-4-5-10-7(6)2-3-8(10)11/h4,7H,2-3,5H2,1H3.
What are the key properties of methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate?
methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carboxylate is sourced from PubChem (CID 11126876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).