benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate

C15H19NO3S — CID 22418901

IUPACbenzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)SCC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-12(17)20-11-14-8-5-9-16(14)15(18)19-10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyNHHXOBGHKFMZBL-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.07
Rot. Bonds4

About benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate

benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 22418901) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID22418901
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namebenzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)SCC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3S/c1-12(17)20-11-14-8-5-9-16(14)15(18)19-10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3
InChIKeyNHHXOBGHKFMZBL-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 22418901) is benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(=O)SCC1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is NHHXOBGHKFMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-12(17)20-11-14-8-5-9-16(14)15(18)19-10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3.
What are the key properties of benzyl 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate?
benzyl 2-(acetylsulfanylmethyl)pyrrolidine-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 2-(acetylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22418901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).