methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate

C18H26N2O4 — CID 113256316

IUPACmethyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC2CC(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H26N2O4/c1-11-6-7-12(16(21)23-5)8-15(11)19-13-9-14(10-13)20-17(22)24-18(2,3)4/h6-8,13-14,19H,9-10H2,1-5H3,(H,20,22)
InChIKeyNTTUWONRDXHPNH-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.25
Rot. Bonds4

About methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate

methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate (PubChem CID 113256316) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate
PubChem CID113256316
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namemethyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC2CC(NC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C18H26N2O4/c1-11-6-7-12(16(21)23-5)8-15(11)19-13-9-14(10-13)20-17(22)24-18(2,3)4/h6-8,13-14,19H,9-10H2,1-5H3,(H,20,22)
InChIKeyNTTUWONRDXHPNH-UHFFFAOYSA-N
XLogP3.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl N-[3-(5-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 80559248
tert-butyl N-[3-[4-(dimethylamino)-2-methylanilino]cyclobutyl]carbamate
CID 103759400
tert-butyl N-[3-(4-fluoro-2-methoxyanilino)cyclobutyl]carbamate
CID 103759599
methyl 3-[(3-cyclopropylcyclohexyl)amino]-4-methylbenzoate
CID 64596018
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
tert-butyl N-[3-(2-ethyl-6-methylanilino)cyclobutyl]carbamate
CID 103759544
methyl 4-[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]benzoate
CID 170979091
methyl 3-fluoro-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-4-(trifluoromethyl)benzoate
CID 156761235
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
tert-butyl N-[3-(3,5-difluoroanilino)cyclobutyl]carbamate
CID 80559388

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate (CID 113256316) is methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate is COC(=O)c1ccc(C)c(NC2CC(NC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate?
The InChIKey is NTTUWONRDXHPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-11-6-7-12(16(21)23-5)8-15(11)19-13-9-14(10-13)20-17(22)24-18(2,3)4/h6-8,13-14,19H,9-10H2,1-5H3,(H,20,22).
What are the key properties of methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate?
methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate is sourced from PubChem (CID 113256316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).