tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate

C22H32Cl2N2O3S — CID 156723123

IUPACtert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate
SMILESC=CCOc1cc(Cl)c(Cl)cc1C(NSC(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32Cl2N2O3S/c1-8-9-28-18-11-17(24)16(23)10-15(18)19(25-30-22(5,6)7)14-12-26(13-14)20(27)29-21(2,3)4/h8,10-11,14,19,25H,1,9,12-13H2,2-7H3
InChIKeyXRGFGZBRRBZYMN-UHFFFAOYSA-N
MW475.48 g/mol
LogP6.50
Rot. Bonds7

About tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate (PubChem CID 156723123) has the molecular formula C22H32Cl2N2O3S and a molecular weight of 475.48 g/mol. Its IUPAC name is tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate
PubChem CID156723123
Molecular FormulaC22H32Cl2N2O3S
Molecular Weight475.48 g/mol
Exact Mass474.15
IUPAC Nametert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate
SMILESC=CCOc1cc(Cl)c(Cl)cc1C(NSC(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32Cl2N2O3S/c1-8-9-28-18-11-17(24)16(23)10-15(18)19(25-30-22(5,6)7)14-12-26(13-14)20(27)29-21(2,3)4/h8,10-11,14,19,25H,1,9,12-13H2,2-7H3
InChIKeyXRGFGZBRRBZYMN-UHFFFAOYSA-N
XLogP6.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butylsulfanyl-1-(4,5-dichloro-2-prop-2-enoxyphenyl)-1-(1-methylpiperidin-4-yl)methanamine;N-[2-formyl-3-(methylamino)propyl]formamide
CID 156723274
tert-butyl N-[(2R)-1-[4-[(tert-butylsulfinylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 156723145
tert-butyl (3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidine-1-carboxylate
CID 57019319
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-hydroxy-4-prop-2-enylpyrrolidine-1-carboxylate
CID 20780852
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl N-[5-(4,5-dichloro-2-prop-2-enoxyphenyl)-5-oxopentyl]-N-methylcarbamate;ethane
CID 156723244
tert-butyl (3S)-3-(1-hydroxybut-3-enyl)pyrrolidine-1-carboxylate
CID 59536652
tert-butyl 3-(3,5-dichloro-4-hydroxyanilino)azetidine-1-carboxylate
CID 107678952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate (CID 156723123) is tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate is C=CCOc1cc(Cl)c(Cl)cc1C(NSC(C)(C)C)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate?
The InChIKey is XRGFGZBRRBZYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N2O3S/c1-8-9-28-18-11-17(24)16(23)10-15(18)19(25-30-22(5,6)7)14-12-26(13-14)20(27)29-21(2,3)4/h8,10-11,14,19,25H,1,9,12-13H2,2-7H3.
What are the key properties of tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(tert-butylsulfanylamino)-(4,5-dichloro-2-prop-2-enoxyphenyl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 156723123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).