benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate

C20H26N2O7 — CID 10621344

IUPACbenzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate
SMILESCC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C20H26N2O7/c1-13(23)21-18-10-22(20(26)28-11-16-7-5-4-6-8-16)17(12-27-14(2)24)9-19(18)29-15(3)25/h4-8,17-19H,9-12H2,1-3H3,(H,21,23)/t17-,18+,19-/m1/s1
InChIKeyNWCQJILCYOZGJO-CEXWTWQISA-N
MW406.44 g/mol
LogP1.40
Rot. Bonds6

About benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate

benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate (PubChem CID 10621344) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate
PubChem CID10621344
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Namebenzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate
SMILESCC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC(C)=O)C[C@H]1OC(C)=O
InChIInChI=1S/C20H26N2O7/c1-13(23)21-18-10-22(20(26)28-11-16-7-5-4-6-8-16)17(12-27-14(2)24)9-19(18)29-15(3)25/h4-8,17-19H,9-12H2,1-3H3,(H,21,23)/t17-,18+,19-/m1/s1
InChIKeyNWCQJILCYOZGJO-CEXWTWQISA-N
XLogP1.40
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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'}

Analyze benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
benzyl (2S,4S)-2-(hydroxymethyl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 58778890
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 14629884

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate (CID 10621344) is benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate is CC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)[C@@H](COC(C)=O)C[C@H]1OC(C)=O.
What is the InChIKey of benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate?
The InChIKey is NWCQJILCYOZGJO-CEXWTWQISA-N. The full InChI is InChI=1S/C20H26N2O7/c1-13(23)21-18-10-22(20(26)28-11-16-7-5-4-6-8-16)17(12-27-14(2)24)9-19(18)29-15(3)25/h4-8,17-19H,9-12H2,1-3H3,(H,21,23)/t17-,18+,19-/m1/s1.
What are the key properties of benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate?
benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 10621344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).