tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate

C19H30N2O3S — CID 166844776

IUPACtert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate
SMILESCN(SC(C)(C)C)C1(c2cccc(NC(=O)OC(C)(C)C)c2)COC1
InChIInChI=1S/C19H30N2O3S/c1-17(2,3)24-16(22)20-15-10-8-9-14(11-15)19(12-23-13-19)21(7)25-18(4,5)6/h8-11H,12-13H2,1-7H3,(H,20,22)
InChIKeyITJDQNPZTLQINV-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate

tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate (PubChem CID 166844776) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate
PubChem CID166844776
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Nametert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate
SMILESCN(SC(C)(C)C)C1(c2cccc(NC(=O)OC(C)(C)C)c2)COC1
InChIInChI=1S/C19H30N2O3S/c1-17(2,3)24-16(22)20-15-10-8-9-14(11-15)19(12-23-13-19)21(7)25-18(4,5)6/h8-11H,12-13H2,1-7H3,(H,20,22)
InChIKeyITJDQNPZTLQINV-UHFFFAOYSA-N
XLogP4.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate (CID 166844776) is tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate is CN(SC(C)(C)C)C1(c2cccc(NC(=O)OC(C)(C)C)c2)COC1.
What is the InChIKey of tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate?
The InChIKey is ITJDQNPZTLQINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-17(2,3)24-16(22)20-15-10-8-9-14(11-15)19(12-23-13-19)21(7)25-18(4,5)6/h8-11H,12-13H2,1-7H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate?
tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate has a molecular weight of 366.53 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[tert-butylsulfanyl(methyl)amino]oxetan-3-yl]phenyl]carbamate is sourced from PubChem (CID 166844776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).