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

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Related Compounds

methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 13486977
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
5-(3-fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487035
methyl 5-(4-tert-butylsulfinylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333096
methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604667
methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 20528140
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
5-benzoyl-N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861314
5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 23333131

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).