benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate

C16H21NO3S2 — CID 135050468

IUPACbenzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate
SMILESO=C(SCCCS)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3S2/c18-15(22-11-5-10-21)14-8-4-9-17(14)16(19)20-12-13-6-2-1-3-7-13/h1-3,6-7,14,21H,4-5,8-12H2
InChIKeyCNZYIAQXLQJLPV-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.37
Rot. Bonds6

About benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate

benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate (PubChem CID 135050468) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate
PubChem CID135050468
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Namebenzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate
SMILESO=C(SCCCS)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO3S2/c18-15(22-11-5-10-21)14-8-4-9-17(14)16(19)20-12-13-6-2-1-3-7-13/h1-3,6-7,14,21H,4-5,8-12H2
InChIKeyCNZYIAQXLQJLPV-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
(S)-benzyl 2-(thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 15051769
Benzyl 4-(4-formylthiazolidine-3-carbonyl)thiazolidine-3-carboxylate
CID 6481655
(S)-benzyl 5-amino-6-oxo-6-(thiazolidin-3-yl)hexylcarbamate
CID 44560930
(S)-2-((S)-1-Mercaptomethyl-2-phenyl-ethylcarbamoyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 44375227
benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 46889312
2-[4-Methyl-2-[(5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentyl]sulfanylacetic acid
CID 44384578
2-[4-Methyl-2-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]pentyl]sulfanylacetic acid
CID 44384788
Benzyl 2-[[1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 44387169
benzyl (2S)-2-[[(1S)-1-methoxycarbonyl-3-methylsulfanyl-propyl]carbamoyl]pyrrolidine-1-carboxylate
CID 3008180
2-(2-[1,3]Dithiolan-2-yl-pyrrolidine-1-carbonyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 44458563

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate (CID 135050468) is benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate is O=C(SCCCS)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate?
The InChIKey is CNZYIAQXLQJLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c18-15(22-11-5-10-21)14-8-4-9-17(14)16(19)20-12-13-6-2-1-3-7-13/h1-3,6-7,14,21H,4-5,8-12H2.
What are the key properties of benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate?
benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-sulfanylpropylsulfanylcarbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135050468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).