benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate

C15H19NO3S — CID 102378931

IUPACbenzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-2-20-14(17)13-9-6-10-16(13)15(18)19-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-/m0/s1
InChIKeyFWYZPKLOCBSKTL-ZDUSSCGKSA-N
MW293.39 g/mol
LogP3.07
Rot. Bonds4

About benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate

benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate (PubChem CID 102378931) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
PubChem CID102378931
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namebenzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate
SMILESCCSC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-2-20-14(17)13-9-6-10-16(13)15(18)19-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-/m0/s1
InChIKeyFWYZPKLOCBSKTL-ZDUSSCGKSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-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

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
(S)-1-N-Cbz-prolinamide
CID 6950961
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(S)-benzyl 5-amino-6-oxo-6-(thiazolidin-3-yl)hexylcarbamate
CID 44560930
benzyl (2S)-2-(1-oxo-1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 46889312
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21152457
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate (CID 102378931) is benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate is CCSC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
The InChIKey is FWYZPKLOCBSKTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-20-14(17)13-9-6-10-16(13)15(18)19-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate?
benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-ethylsulfanylcarbonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102378931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).