tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate

C16H24N2O2S — CID 63302854

IUPACtert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
SMILESCCSc1ccccc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O2S/c1-5-21-14-9-7-6-8-13(14)17-12-10-18(11-12)15(19)20-16(2,3)4/h6-9,12,17H,5,10-11H2,1-4H3
InChIKeyRVPLKOOFYCGRTJ-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate

tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate (PubChem CID 63302854) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
PubChem CID63302854
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Nametert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
SMILESCCSc1ccccc1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24N2O2S/c1-5-21-14-9-7-6-8-13(14)17-12-10-18(11-12)15(19)20-16(2,3)4/h6-9,12,17H,5,10-11H2,1-4H3
InChIKeyRVPLKOOFYCGRTJ-UHFFFAOYSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-[(2-ethylsulfanylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 91552011
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236
tert-butyl 3-[[(1R)-2-hydroxy-1-phenylethyl]amino]azetidine-1-carboxylate
CID 102672525
tert-butyl 3-(2,3,4-trifluoroanilino)azetidine-1-carboxylate
CID 63302833
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 3-[4-[[2-(methylamino)phenyl]carbamoyl]anilino]azetidine-1-carboxylate
CID 148645296
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]benzoic acid
CID 63302717
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate (CID 63302854) is tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate is CCSc1ccccc1NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate?
The InChIKey is RVPLKOOFYCGRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-5-21-14-9-7-6-8-13(14)17-12-10-18(11-12)15(19)20-16(2,3)4/h6-9,12,17H,5,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate?
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate is sourced from PubChem (CID 63302854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).