tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

C19H26F2N2O4 — CID 166608452

IUPACtert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(F)c(F)c2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F2N2O4/c1-17(2,3)26-15(24)22-19(12-7-8-13(20)14(21)9-12)10-23(11-19)16(25)27-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,22,24)
InChIKeyRRSOFMYHGBOMGX-UHFFFAOYSA-N
MW384.42 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 166608452) has the molecular formula C19H26F2N2O4 and a molecular weight of 384.42 g/mol. Its IUPAC name is tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
PubChem CID166608452
Molecular FormulaC19H26F2N2O4
Molecular Weight384.42 g/mol
Exact Mass384.19
IUPAC Nametert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(F)c(F)c2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26F2N2O4/c1-17(2,3)26-15(24)22-19(12-7-8-13(20)14(21)9-12)10-23(11-19)16(25)27-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,22,24)
InChIKeyRRSOFMYHGBOMGX-UHFFFAOYSA-N
XLogP3.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608345
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propylphenyl)azetidine-1-carboxylate
CID 166608188
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608448
tert-butyl 3-(4-bromo-2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608183
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate
CID 166608332
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608488
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608371
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 6-(4-chloro-2-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 156503410
tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (CID 166608452) is tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)NC1(c2ccc(F)c(F)c2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is RRSOFMYHGBOMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O4/c1-17(2,3)26-15(24)22-19(12-7-8-13(20)14(21)9-12)10-23(11-19)16(25)27-18(4,5)6/h7-9H,10-11H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166608452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).