methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate

C9H15NO2 — CID 45115998

IUPACmethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
SMILESCOC(=O)C1CCC2CCCN21
InChIInChI=1S/C9H15NO2/c1-12-9(11)8-5-4-7-3-2-6-10(7)8/h7-8H,2-6H2,1H3
InChIKeyKGGOUMGOPJXMPB-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.79
Rot. Bonds1

About methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate

methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate (PubChem CID 45115998) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
PubChem CID45115998
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
SMILESCOC(=O)C1CCC2CCCN21
InChIInChI=1S/C9H15NO2/c1-12-9(11)8-5-4-7-3-2-6-10(7)8/h7-8H,2-6H2,1H3
InChIKeyKGGOUMGOPJXMPB-UHFFFAOYSA-N
XLogP0.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-cycloheptylpyrrolidine-2-carboxylate;propane
CID 178021629
methyl 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-4-carboxylate
CID 170423315
methyl (2R)-1-(4-ethylcyclohexyl)piperidine-2-carboxylate
CID 115537940
methyl 1-(1,1-dioxothiolan-3-yl)piperidine-2-carboxylate
CID 115279161
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
methyl 1-(1,1-dioxothietan-3-yl)azetidine-2-carboxylate
CID 127014959
methyl 1-(3-methoxycyclohexyl)piperidine-2-carboxylate
CID 113330914
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10965477
methyl 1-(3-methylcyclooctyl)azetidine-2-carboxylate
CID 146329427
methyl (5S,8R,8aS)-8-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
CID 10775579

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate?
The IUPAC name of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate (CID 45115998) is methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate.
What is the SMILES notation for methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate?
The canonical SMILES for methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate is COC(=O)C1CCC2CCCN21.
What is the InChIKey of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate?
The InChIKey is KGGOUMGOPJXMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)8-5-4-7-3-2-6-10(7)8/h7-8H,2-6H2,1H3.
What are the key properties of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate?
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 45115998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).