1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate

C28H40N2O7 — CID 177321318

IUPAC1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CCCC2CCN(C(=O)OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C28H40N2O7/c1-27(2,3)37-26(34)30-18-14-23(31)28(20-30,24(32)35-4)15-8-11-21-12-16-29(17-13-21)25(33)36-19-22-9-6-5-7-10-22/h5-7,9-10,21H,8,11-20H2,1-4H3
InChIKeyJTEIRIBQQWXODK-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.57
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate (PubChem CID 177321318) has the molecular formula C28H40N2O7 and a molecular weight of 516.64 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate
PubChem CID177321318
Molecular FormulaC28H40N2O7
Molecular Weight516.64 g/mol
Exact Mass516.28
IUPAC Name1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CCCC2CCN(C(=O)OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C28H40N2O7/c1-27(2,3)37-26(34)30-18-14-23(31)28(20-30,24(32)35-4)15-8-11-21-12-16-29(17-13-21)25(33)36-19-22-9-6-5-7-10-22/h5-7,9-10,21H,8,11-20H2,1-4H3
InChIKeyJTEIRIBQQWXODK-UHFFFAOYSA-N
XLogP4.57
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate
CID 177321226
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 6,6-difluoro-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 177321166
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 69363257
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate (CID 177321318) is 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate is COC(=O)C1(CCCC2CCN(C(=O)OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate?
The InChIKey is JTEIRIBQQWXODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O7/c1-27(2,3)37-26(34)30-18-14-23(31)28(20-30,24(32)35-4)15-8-11-21-12-16-29(17-13-21)25(33)36-19-22-9-6-5-7-10-22/h5-7,9-10,21H,8,11-20H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate has a molecular weight of 516.64 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 177321318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).