benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate

C20H24N2O5 — CID 11245726

IUPACbenzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CN1CC[C@H](C#N)[C@@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-16(23)12-22-10-9-15(11-21)17(18(22)24)19(25)26-13-14-7-5-4-6-8-14/h4-8,15,17H,9-10,12-13H2,1-3H3/t15-,17-/m1/s1
InChIKeyGFFLMMIPYCFMPZ-NVXWUHKLSA-N
MW372.42 g/mol
LogP2.06
Rot. Bonds5

About benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate

benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate (PubChem CID 11245726) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate
PubChem CID11245726
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namebenzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CN1CC[C@H](C#N)[C@@H](C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H24N2O5/c1-20(2,3)27-16(23)12-22-10-9-15(11-21)17(18(22)24)19(25)26-13-14-7-5-4-6-8-14/h4-8,15,17H,9-10,12-13H2,1-3H3/t15-,17-/m1/s1
InChIKeyGFFLMMIPYCFMPZ-NVXWUHKLSA-N
XLogP2.06
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-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

tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 101271377
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
CID 10694128
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
CID 159207468
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate?
The IUPAC name of benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate (CID 11245726) is benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate?
The canonical SMILES for benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate is CC(C)(C)OC(=O)CN1CC[C@H](C#N)[C@@H](C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate?
The InChIKey is GFFLMMIPYCFMPZ-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2,3)27-16(23)12-22-10-9-15(11-21)17(18(22)24)19(25)26-13-14-7-5-4-6-8-14/h4-8,15,17H,9-10,12-13H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate?
benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 11245726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).