1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate

C20H32N2O7 — CID 55443009

IUPAC1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H32N2O7/c1-20(2,3)29-19(26)22-9-5-6-15(12-22)18(25)28-13-16(23)21-10-7-14(8-11-21)17(24)27-4/h14-15H,5-13H2,1-4H3
InChIKeyWSLUNQXYAMBNNA-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.59
Rot. Bonds4

About 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate (PubChem CID 55443009) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
PubChem CID55443009
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C20H32N2O7/c1-20(2,3)29-19(26)22-9-5-6-15(12-22)18(25)28-13-16(23)21-10-7-14(8-11-21)17(24)27-4/h14-15H,5-13H2,1-4H3
InChIKeyWSLUNQXYAMBNNA-UHFFFAOYSA-N
XLogP1.59
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-[2-(methylamino)-2-oxoethyl] piperidine-1,3-dicarboxylate
CID 47013868
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]piperidine-3-carboxylate
CID 118992992
[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate
CID 78763820
methyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidine-3-carboxylate
CID 70943313
[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 78759962
tert-butyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 71755445
methyl 1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxylate
CID 112603602
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
CID 93481128
3-O-[(Z)-but-2-enyl] 1-O-tert-butyl azepane-1,3-dicarboxylate
CID 166688542

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate (CID 55443009) is 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate is COC(=O)C1CCN(C(=O)COC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate?
The InChIKey is WSLUNQXYAMBNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-20(2,3)29-19(26)22-9-5-6-15(12-22)18(25)28-13-16(23)21-10-7-14(8-11-21)17(24)27-4/h14-15H,5-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate has a molecular weight of 412.48 g/mol, XLogP of 1.59, 4 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-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] piperidine-1,3-dicarboxylate is sourced from PubChem (CID 55443009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).