methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate

C22H31F3N2O4 — CID 166745529

IUPACmethyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(NC(C)[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2(C)C)c1
InChIInChI=1S/C22H31F3N2O4/c1-12(15-11-17(21(15,5)6)27-19(29)31-20(2,3)4)26-16-10-13(18(28)30-7)8-9-14(16)22(23,24)25/h8-10,12,15,17,26H,11H2,1-7H3,(H,27,29)/t12?,15-,17-/m1/s1
InChIKeyYCAAMPSODSISGD-VUOSCMKMSA-N
MW444.49 g/mol
LogP5.23
Rot. Bonds5

About methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate

methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate (PubChem CID 166745529) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate
PubChem CID166745529
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Namemethyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(NC(C)[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2(C)C)c1
InChIInChI=1S/C22H31F3N2O4/c1-12(15-11-17(21(15,5)6)27-19(29)31-20(2,3)4)26-16-10-13(18(28)30-7)8-9-14(16)22(23,24)25/h8-10,12,15,17,26H,11H2,1-7H3,(H,27,29)/t12?,15-,17-/m1/s1
InChIKeyYCAAMPSODSISGD-VUOSCMKMSA-N
XLogP5.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[(1S)-1-[4-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]ethyl]amino]-4-(trifluoromethyl)benzoate
CID 166745700
4-[1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid
CID 166746066
4-[(1S)-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-methylpiperidine-1-carboxylic acid
CID 166746110
methyl 4-methyl-3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]benzoate
CID 113256316
methyl 3-[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]methylamino]-4-(trifluoromethyl)benzoate
CID 166745646
methyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-quinoline-7-carboxylate
CID 177164736
methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate
CID 166745945
tert-butyl 4-[2-[5-ethoxycarbonyl-2-(trifluoromethyl)anilino]propyl]piperidine-1-carboxylate
CID 156761348
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
CID 145169423
CID 145169423
tert-butyl 4-[1-[2-chloro-5-methoxycarbonyl-3-(trifluoromethyl)anilino]ethyl]piperidine-1-carboxylate
CID 175360368
4-[2,2-difluoro-1-[5-methoxycarbonyl-2-(trifluoromethyl)anilino]ethyl]-4-fluoropiperidine-1-carboxylic acid
CID 166745769

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate (CID 166745529) is methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(NC(C)[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2(C)C)c1.
What is the InChIKey of methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate?
The InChIKey is YCAAMPSODSISGD-VUOSCMKMSA-N. The full InChI is InChI=1S/C22H31F3N2O4/c1-12(15-11-17(21(15,5)6)27-19(29)31-20(2,3)4)26-16-10-13(18(28)30-7)8-9-14(16)22(23,24)25/h8-10,12,15,17,26H,11H2,1-7H3,(H,27,29)/t12?,15-,17-/m1/s1.
What are the key properties of methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate?
methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate has a molecular weight of 444.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]ethylamino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166745529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).