tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate

C18H25NO3S — CID 23512367

IUPACtert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCSC(=O)c1cccc(CC2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)22-17(21)19-10-6-9-15(19)12-13-7-5-8-14(11-13)16(20)23-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3
InChIKeyYQCHLTHCWWFART-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 23512367) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID23512367
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Nametert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCSC(=O)c1cccc(CC2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)22-17(21)19-10-6-9-15(19)12-13-7-5-8-14(11-13)16(20)23-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3
InChIKeyYQCHLTHCWWFART-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.13
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 tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate (CID 23512367) is tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate is CSC(=O)c1cccc(CC2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is YQCHLTHCWWFART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2,3)22-17(21)19-10-6-9-15(19)12-13-7-5-8-14(11-13)16(20)23-4/h5,7-8,11,15H,6,9-10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 335.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23512367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).