tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate

C17H26N2O4S — CID 112984308

IUPACtert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate
SMILESCCN(c1ccc(NC(=O)OC(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O4S/c1-5-19(15-10-11-24(21,22)12-15)14-8-6-13(7-9-14)18-16(20)23-17(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H,18,20)
InChIKeyIDYJEFJLKPHZOI-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate

tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate (PubChem CID 112984308) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate
PubChem CID112984308
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate
SMILESCCN(c1ccc(NC(=O)OC(C)(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O4S/c1-5-19(15-10-11-24(21,22)12-15)14-8-6-13(7-9-14)18-16(20)23-17(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H,18,20)
InChIKeyIDYJEFJLKPHZOI-UHFFFAOYSA-N
XLogP3.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]phenyl]carbamate
CID 51933378
N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]-2-fluorobenzamide
CID 112984282
N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]butane-1-sulfonamide
CID 112984316
N-(4-cyanophenyl)-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-2-carboxamide
CID 109194044
N-tert-butyl-5-[(1,1-dioxothiolan-3-yl)-ethylamino]pyridine-3-carboxamide
CID 109238168
tert-butyl N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]carbamate
CID 65143042
N-[4-(dimethylamino)phenyl]-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964784
1-cyclopropyl-3-[5-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-pyridinyl]urea
CID 113029223
tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
CID 107241040
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
tert-butyl N-[4-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylcarbamoyl]phenyl]carbamate
CID 41438657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate (CID 112984308) is tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate is CCN(c1ccc(NC(=O)OC(C)(C)C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate?
The InChIKey is IDYJEFJLKPHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-5-19(15-10-11-24(21,22)12-15)14-8-6-13(7-9-14)18-16(20)23-17(2,3)4/h6-9,15H,5,10-12H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate?
tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate has a molecular weight of 354.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(1,1-dioxothiolan-3-yl)-ethylamino]phenyl]carbamate is sourced from PubChem (CID 112984308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).