benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate

C15H19NO3S — CID 23316670

IUPACbenzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)C1(CS)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-12(17)15(11-20)8-5-9-16(15)14(18)19-10-13-6-3-2-4-7-13/h2-4,6-7,20H,5,8-11H2,1H3
InChIKeyYJXPDAIMABWOAN-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.68
Rot. Bonds4

About benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate

benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 23316670) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID23316670
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namebenzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)C1(CS)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-12(17)15(11-20)8-5-9-16(15)14(18)19-10-13-6-3-2-4-7-13/h2-4,6-7,20H,5,8-11H2,1H3
InChIKeyYJXPDAIMABWOAN-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
1-O-benzyl 2-O-methyl (2R)-2-[(E)-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1,2-dicarboxylate
CID 134969660
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate (CID 23316670) is benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate is CC(=O)C1(CS)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is YJXPDAIMABWOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12(17)15(11-20)8-5-9-16(15)14(18)19-10-13-6-3-2-4-7-13/h2-4,6-7,20H,5,8-11H2,1H3.
What are the key properties of benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate?
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 293.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 23316670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).