methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate

C25H32N2O4 — CID 166135155

IUPACmethyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate
SMILESCOC(=O)c1cc(C)cc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H32N2O4/c1-17-14-19(16-20(15-17)23(28)30-5)18-6-8-22(9-7-18)27-12-10-21(11-13-27)26-24(29)31-25(2,3)4/h6-9,14-16,21H,10-13H2,1-5H3,(H,26,29)
InChIKeyPMLFJMIQYDVRTN-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.94
Rot. Bonds4

About methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate

methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate (PubChem CID 166135155) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate
PubChem CID166135155
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate
SMILESCOC(=O)c1cc(C)cc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1
InChIInChI=1S/C25H32N2O4/c1-17-14-19(16-20(15-17)23(28)30-5)18-6-8-22(9-7-18)27-12-10-21(11-13-27)26-24(29)31-25(2,3)4/h6-9,14-16,21H,10-13H2,1-5H3,(H,26,29)
InChIKeyPMLFJMIQYDVRTN-UHFFFAOYSA-N
XLogP4.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl N-[1-[4-(5,6-dimethoxy-2-methylindol-1-yl)phenyl]piperidin-4-yl]carbamate
CID 142598196
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
tert-butyl N-[1-[3-(3,5-dimethylphenyl)-5-(hydroxymethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 118057666
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate?
The IUPAC name of methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate (CID 166135155) is methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate.
What is the SMILES notation for methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate?
The canonical SMILES for methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate is COC(=O)c1cc(C)cc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1.
What is the InChIKey of methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate?
The InChIKey is PMLFJMIQYDVRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17-14-19(16-20(15-17)23(28)30-5)18-6-8-22(9-7-18)27-12-10-21(11-13-27)26-24(29)31-25(2,3)4/h6-9,14-16,21H,10-13H2,1-5H3,(H,26,29).
What are the key properties of methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate?
methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate has a molecular weight of 424.54 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]benzoate is sourced from PubChem (CID 166135155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).