prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate

C16H27NO3S — CID 134442983

IUPACprop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)SCC(CC)C(C)C
InChIInChI=1S/C16H27NO3S/c1-5-10-20-16(19)17-9-7-8-14(17)15(18)21-11-13(6-2)12(3)4/h5,12-14H,1,6-11H2,2-4H3
InChIKeyFRZGLIYWYJOUKP-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.72
Rot. Bonds7

About prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate

prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate (PubChem CID 134442983) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate
PubChem CID134442983
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Nameprop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCCC1C(=O)SCC(CC)C(C)C
InChIInChI=1S/C16H27NO3S/c1-5-10-20-16(19)17-9-7-8-14(17)15(18)21-11-13(6-2)12(3)4/h5,12-14H,1,6-11H2,2-4H3
InChIKeyFRZGLIYWYJOUKP-UHFFFAOYSA-N
XLogP3.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.72
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'}

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Related Compounds

2-O-(3-methylbut-2-enyl) 1-O-prop-2-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 10956492
2-O-octyl 1-O-prop-2-enyl pyrrolidine-1,2-dicarboxylate
CID 6424266
S-ethyl 1-(2-formamidopropanoyl)pyrrolidine-2-carbothioate
CID 131968644
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
2-O-methyl 1-O-(2-methylbutyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 71175306
1-O-(2-methylpropyl) 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837282
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
4-methyl-1-prop-2-enoxycarbonylpiperidine-2-carboxylic acid
CID 114421064
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
1-O-propyl 2-O-undec-10-enyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837169
ethyl 2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 60700666
2-[tert-butyl(dimethyl)silyl]oxy-2-[(2S)-1-prop-2-enoxycarbonylpyrrolidin-2-yl]acetic acid
CID 10405189

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate (CID 134442983) is prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate is C=CCOC(=O)N1CCCC1C(=O)SCC(CC)C(C)C.
What is the InChIKey of prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
The InChIKey is FRZGLIYWYJOUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-10-20-16(19)17-9-7-8-14(17)15(18)21-11-13(6-2)12(3)4/h5,12-14H,1,6-11H2,2-4H3.
What are the key properties of prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate?
prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate has a molecular weight of 313.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-ethyl-3-methylbutyl)sulfanylcarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134442983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).