1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate

C20H26N2O7 — CID 70987725

IUPAC1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)CC(=O)NC1(C(=O)OC)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H26N2O7/c1-3-28-17(24)13-16(23)21-20(18(25)27-2)9-11-22(12-10-20)19(26)29-14-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,21,23)
InChIKeyMOPOIGSHCDOSMM-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.40
Rot. Bonds7

About 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate

1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate (PubChem CID 70987725) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
PubChem CID70987725
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)CC(=O)NC1(C(=O)OC)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H26N2O7/c1-3-28-17(24)13-16(23)21-20(18(25)27-2)9-11-22(12-10-20)19(26)29-14-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,21,23)
InChIKeyMOPOIGSHCDOSMM-UHFFFAOYSA-N
XLogP1.40
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
benzyl 4-[(2-bromoacetyl)amino]-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 11122487
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl 4-(benzylamino)-4-carbamoylpiperidine-1-carboxylate
CID 130516767
1-O-benzyl 4-O-ethyl 4-methyl-5-oxoazepane-1,4-dicarboxylate
CID 169265710
benzyl 4-[(2-methoxyphenyl)carbamoyl]-4-(methylamino)piperidine-1-carboxylate
CID 70380105
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 3-O-ethyl (3R)-3-phenylpyrrolidine-1,3-dicarboxylate
CID 125479602
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate (CID 70987725) is 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate is CCOC(=O)CC(=O)NC1(C(=O)OC)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate?
The InChIKey is MOPOIGSHCDOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-3-28-17(24)13-16(23)21-20(18(25)27-2)9-11-22(12-10-20)19(26)29-14-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,21,23).
What are the key properties of 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate has a molecular weight of 406.44 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl 4-[(3-ethoxy-3-oxopropanoyl)amino]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 70987725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).