tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate

C29H32N2O5 — CID 166608332

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc3oc4cc5ccccc5cc4c3c2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H32N2O5/c1-27(2,3)35-25(32)30-29(16-31(17-29)26(33)36-28(4,5)6)20-11-12-23-22(15-20)21-13-18-9-7-8-10-19(18)14-24(21)34-23/h7-15H,16-17H2,1-6H3,(H,30,32)
InChIKeyIKAXEMLMNKIXBO-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.71
Rot. Bonds2

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate (PubChem CID 166608332) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate
PubChem CID166608332
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(c2ccc3oc4cc5ccccc5cc4c3c2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H32N2O5/c1-27(2,3)35-25(32)30-29(16-31(17-29)26(33)36-28(4,5)6)20-11-12-23-22(15-20)21-13-18-9-7-8-10-19(18)14-24(21)34-23/h7-15H,16-17H2,1-6H3,(H,30,32)
InChIKeyIKAXEMLMNKIXBO-UHFFFAOYSA-N
XLogP6.71
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl 3-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608452
tert-butyl 3-(3-fluoro-4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608345
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propylphenyl)azetidine-1-carboxylate
CID 166608188
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-fluoro-6-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608448
tert-butyl 3-(2-chloro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608371
tert-butyl 3-methyl-3-(naphthalene-2-carbonyl)azetidine-1-carboxylate
CID 168787887
tert-butyl 3-(4-bromo-2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608183
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 22236948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate (CID 166608332) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate is CC(C)(C)OC(=O)NC1(c2ccc3oc4cc5ccccc5cc4c3c2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate?
The InChIKey is IKAXEMLMNKIXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-27(2,3)35-25(32)30-29(16-31(17-29)26(33)36-28(4,5)6)20-11-12-23-22(15-20)21-13-18-9-7-8-10-19(18)14-24(21)34-23/h7-15H,16-17H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 6.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphtho[2,3-b][1]benzofuran-2-ylazetidine-1-carboxylate is sourced from PubChem (CID 166608332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).