methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C19H19NO3S — CID 70450256

IUPACmethyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=CCSc1cc2n(c1C(=O)c1ccccc1)CCC2C(=O)OC
InChIInChI=1S/C19H19NO3S/c1-3-11-24-16-12-15-14(19(22)23-2)9-10-20(15)17(16)18(21)13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3
InChIKeyHGQMQTRBKNVUML-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.66
Rot. Bonds6

About methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 70450256) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID70450256
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Namemethyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=CCSc1cc2n(c1C(=O)c1ccccc1)CCC2C(=O)OC
InChIInChI=1S/C19H19NO3S/c1-3-11-24-16-12-15-14(19(22)23-2)9-10-20(15)17(16)18(21)13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3
InChIKeyHGQMQTRBKNVUML-UHFFFAOYSA-N
XLogP3.66
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70451010
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
methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333082
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70450776
methyl 1-benzoyl-3-oxopiperidine-4-carboxylate
CID 112535816
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
2-phenylethyl 5-(4-ethenylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70506798
4-(2-prop-2-enylsulfanylanilino)piperidine-1-carboxamide
CID 60927749

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 70450256) is methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is C=CCSc1cc2n(c1C(=O)c1ccccc1)CCC2C(=O)OC.
What is the InChIKey of methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is HGQMQTRBKNVUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-3-11-24-16-12-15-14(19(22)23-2)9-10-20(15)17(16)18(21)13-7-5-4-6-8-13/h3-8,12,14H,1,9-11H2,2H3.
What are the key properties of methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 70450256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).