tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

C20H29FN2O4 — CID 166608448

IUPACtert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCc1cccc(F)c1C1(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29FN2O4/c1-13-9-8-10-14(21)15(13)20(22-16(24)26-18(2,3)4)11-23(12-20)17(25)27-19(5,6)7/h8-10H,11-12H2,1-7H3,(H,22,24)
InChIKeyMGJUFHMBYDINNP-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate

tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (PubChem CID 166608448) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
PubChem CID166608448
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
SMILESCc1cccc(F)c1C1(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29FN2O4/c1-13-9-8-10-14(21)15(13)20(22-16(24)26-18(2,3)4)11-23(12-20)17(25)27-19(5,6)7/h8-10H,11-12H2,1-7H3,(H,22,24)
InChIKeyMGJUFHMBYDINNP-UHFFFAOYSA-N
XLogP4.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608345
tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608488
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608452
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-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608371
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-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate
CID 166608332
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 22236948
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate (CID 166608448) is tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is Cc1cccc(F)c1C1(NC(=O)OC(C)(C)C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
The InChIKey is MGJUFHMBYDINNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-13-9-8-10-14(21)15(13)20(22-16(24)26-18(2,3)4)11-23(12-20)17(25)27-19(5,6)7/h8-10H,11-12H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate?
tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate is sourced from PubChem (CID 166608448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).