tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C17H27N2O4S+ — CID 57020231

IUPACtert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CC#N)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H27N2O4S/c1-12-7-6-10-19(12,16(22)23-17(3,4)5)15(21)14(8-9-18)11-24-13(2)20/h12,14H,6-8,10-11H2,1-5H3/q+1/t12-,14?,19?/m1/s1
InChIKeyVUNLAOFKDVIRMX-RMQJPMRHSA-N
MW355.48 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57020231) has the molecular formula C17H27N2O4S+ and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57020231
Molecular FormulaC17H27N2O4S+
Molecular Weight355.48 g/mol
Exact Mass355.17
IUPAC Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CC#N)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C17H27N2O4S/c1-12-7-6-10-19(12,16(22)23-17(3,4)5)15(21)14(8-9-18)11-24-13(2)20/h12,14H,6-8,10-11H2,1-5H3/q+1/t12-,14?,19?/m1/s1
InChIKeyVUNLAOFKDVIRMX-RMQJPMRHSA-N
XLogP3.26
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57020231) is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SCC(CC#N)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is VUNLAOFKDVIRMX-RMQJPMRHSA-N. The full InChI is InChI=1S/C17H27N2O4S/c1-12-7-6-10-19(12,16(22)23-17(3,4)5)15(21)14(8-9-18)11-24-13(2)20/h12,14H,6-8,10-11H2,1-5H3/q+1/t12-,14?,19?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-cyanopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57020231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).