prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate

C16H27NO3S — CID 118333700

IUPACprop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1(C)C(=O)SCCC(C)(C)C
InChIInChI=1S/C16H27NO3S/c1-6-11-20-14(19)17-10-7-8-16(17,5)13(18)21-12-9-15(2,3)4/h6H,1,7-12H2,2-5H3
InChIKeyQJZVOYSBTLXATB-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.86
Rot. Bonds5

About prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate

prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 118333700) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID118333700
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Nameprop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1(C)C(=O)SCCC(C)(C)C
InChIInChI=1S/C16H27NO3S/c1-6-11-20-14(19)17-10-7-8-16(17,5)13(18)21-12-9-15(2,3)4/h6H,1,7-12H2,2-5H3
InChIKeyQJZVOYSBTLXATB-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-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

Related Compounds

prop-2-enyl 2-(2-dimethoxyphosphoryloxyethylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate
CID 118333748
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
1-(5,5-dimethylhexanoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115270474
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
7,7-dimethyl-1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptane-6-carboxylic acid
CID 167731695
2-(1-prop-2-enoxycarbonyl-1-azaspiro[3.3]heptan-3-yl)acetic acid
CID 167731857
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
(2S)-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
CID 67496277
1-(5,5-dimethylhexanoyl)-2-methylpiperidine-2-carboxylic acid
CID 115270714
prop-2-enyl 1,3-dimethyl-2-oxopiperidine-3-carboxylate
CID 155131391

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate (CID 118333700) is prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate is C=CCOC(=O)N1CCCC1(C)C(=O)SCCC(C)(C)C.
What is the InChIKey of prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is QJZVOYSBTLXATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-6-11-20-14(19)17-10-7-8-16(17,5)13(18)21-12-9-15(2,3)4/h6H,1,7-12H2,2-5H3.
What are the key properties of prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate?
prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 313.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3,3-dimethylbutylsulfanylcarbonyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 118333700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).