methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C17H17NO3S — CID 23333082

IUPACmethyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3cccc(SC)c3)ccc21
InChIInChI=1S/C17H17NO3S/c1-21-17(20)13-8-9-18-14(13)6-7-15(18)16(19)11-4-3-5-12(10-11)22-2/h3-7,10,13H,8-9H2,1-2H3
InChIKeyIIYNRTUDZWYMBC-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.10
Rot. Bonds4

About methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 23333082) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID23333082
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCn2c(C(=O)c3cccc(SC)c3)ccc21
InChIInChI=1S/C17H17NO3S/c1-21-17(20)13-8-9-18-14(13)6-7-15(18)16(19)11-4-3-5-12(10-11)22-2/h3-7,10,13H,8-9H2,1-2H3
InChIKeyIIYNRTUDZWYMBC-UHFFFAOYSA-N
XLogP3.10
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 23333082) is methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is COC(=O)C1CCn2c(C(=O)c3cccc(SC)c3)ccc21.
What is the InChIKey of methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is IIYNRTUDZWYMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-21-17(20)13-8-9-18-14(13)6-7-15(18)16(19)11-4-3-5-12(10-11)22-2/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 315.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 23333082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).