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

C17H26N2O2S — CID 106636223

IUPACtert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCSc1cccc(NCC2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-10-6-8-14(19)12-18-13-7-5-9-15(11-13)22-4/h5,7,9,11,14,18H,6,8,10,12H2,1-4H3
InChIKeyHREGCXARZCVALE-UHFFFAOYSA-N
MW322.47 g/mol
LogP4.22
Rot. Bonds4

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

tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 106636223) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID106636223
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Nametert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCSc1cccc(NCC2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-10-6-8-14(19)12-18-13-7-5-9-15(11-13)22-4/h5,7,9,11,14,18H,6,8,10,12H2,1-4H3
InChIKeyHREGCXARZCVALE-UHFFFAOYSA-N
XLogP4.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
CID 107700259
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate (CID 106636223) is tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate is CSc1cccc(NCC2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HREGCXARZCVALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)21-16(20)19-10-6-8-14(19)12-18-13-7-5-9-15(11-13)22-4/h5,7,9,11,14,18H,6,8,10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 322.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106636223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).