dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate

C22H32N2O7 — CID 163267768

IUPACdimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(OC(C)C)c1C(=O)OC
InChIInChI=1S/C22H32N2O7/c1-14(2)30-17-13-15(12-16(19(25)28-6)18(17)20(26)29-7)23-8-10-24(11-9-23)21(27)31-22(3,4)5/h12-14H,8-11H2,1-7H3
InChIKeyCQTOPKBNIOZKET-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.10
Rot. Bonds5

About dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate

dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate (PubChem CID 163267768) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate
PubChem CID163267768
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Namedimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(OC(C)C)c1C(=O)OC
InChIInChI=1S/C22H32N2O7/c1-14(2)30-17-13-15(12-16(19(25)28-6)18(17)20(26)29-7)23-8-10-24(11-9-23)21(27)31-22(3,4)5/h12-14H,8-11H2,1-7H3
InChIKeyCQTOPKBNIOZKET-UHFFFAOYSA-N
XLogP3.10
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[3-(difluoromethoxy)-4-ethoxycarbonyl-5-formylphenyl]piperazine-1-carboxylate
CID 134582394
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-2-(oxidoamino)benzoic acid
CID 143958593
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate (CID 163267768) is dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate is COC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc(OC(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate?
The InChIKey is CQTOPKBNIOZKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-14(2)30-17-13-15(12-16(19(25)28-6)18(17)20(26)29-7)23-8-10-24(11-9-23)21(27)31-22(3,4)5/h12-14H,8-11H2,1-7H3.
What are the key properties of dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate?
dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 163267768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).