dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

C34H46N2O7 — CID 163267453

IUPACdimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC2CC(N(CC3CCN(c4ccc(C(=O)OC(C)(C)C)cc4)CC3)C(C)C)C2)cc1C(=O)OC
InChIInChI=1S/C34H46N2O7/c1-22(2)36(26-18-28(19-26)42-27-12-13-29(32(38)40-6)30(20-27)33(39)41-7)21-23-14-16-35(17-15-23)25-10-8-24(9-11-25)31(37)43-34(3,4)5/h8-13,20,22-23,26,28H,14-19,21H2,1-7H3
InChIKeyWZOLUCLASQXGQA-UHFFFAOYSA-N
MW594.75 g/mol
LogP5.75
Rot. Bonds10

About dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (PubChem CID 163267453) has the molecular formula C34H46N2O7 and a molecular weight of 594.75 g/mol. Its IUPAC name is dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
PubChem CID163267453
Molecular FormulaC34H46N2O7
Molecular Weight594.75 g/mol
Exact Mass594.33
IUPAC Namedimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OC2CC(N(CC3CCN(c4ccc(C(=O)OC(C)(C)C)cc4)CC3)C(C)C)C2)cc1C(=O)OC
InChIInChI=1S/C34H46N2O7/c1-22(2)36(26-18-28(19-26)42-27-12-13-29(32(38)40-6)30(20-27)33(39)41-7)21-23-14-16-35(17-15-23)25-10-8-24(9-11-25)31(37)43-34(3,4)5/h8-13,20,22-23,26,28H,14-19,21H2,1-7H3
InChIKeyWZOLUCLASQXGQA-UHFFFAOYSA-N
XLogP5.75
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.75
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 4-[3-[piperidin-4-ylmethyl(propan-2-yl)amino]cyclobutyl]oxybenzene-1,2-dicarboxylate;hydron
CID 146502497
dimethyl 4-[3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
CID 167059097
dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
CID 163268026
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
4-[3-[9-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]cyclobutyl]oxyphthalic acid
CID 167041226
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
4-[3-[[1-[4-[(1R,2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxyphthalic acid
CID 134580269
dimethyl 4-[3-[[2-methyl-1-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-yl]propyl]amino]cyclobutyl]oxybenzene-1,2-dicarboxylate
CID 153486057
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041
methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
CID 168992404
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (CID 163267453) is dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is COC(=O)c1ccc(OC2CC(N(CC3CCN(c4ccc(C(=O)OC(C)(C)C)cc4)CC3)C(C)C)C2)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The InChIKey is WZOLUCLASQXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O7/c1-22(2)36(26-18-28(19-26)42-27-12-13-29(32(38)40-6)30(20-27)33(39)41-7)21-23-14-16-35(17-15-23)25-10-8-24(9-11-25)31(37)43-34(3,4)5/h8-13,20,22-23,26,28H,14-19,21H2,1-7H3.
What are the key properties of dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate has a molecular weight of 594.75 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 163267453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).