benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate

C20H24ClNO6 — CID 141253889

IUPACbenzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
SMILESCC(C)(COC(=O)Cl)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24ClNO6/c1-20(2,13-28-19(21)26)16(23)17(24)22-11-7-6-10-15(22)18(25)27-12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3/t15-/m0/s1
InChIKeyUNOZRYGASVDWOH-HNNXBMFYSA-N
MW409.87 g/mol
LogP3.08
Rot. Bonds7

About benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate

benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate (PubChem CID 141253889) has the molecular formula C20H24ClNO6 and a molecular weight of 409.87 g/mol. Its IUPAC name is benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
PubChem CID141253889
Molecular FormulaC20H24ClNO6
Molecular Weight409.87 g/mol
Exact Mass409.13
IUPAC Namebenzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
SMILESCC(C)(COC(=O)Cl)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C20H24ClNO6/c1-20(2,13-28-19(21)26)16(23)17(24)22-11-7-6-10-15(22)18(25)27-12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3/t15-/m0/s1
InChIKeyUNOZRYGASVDWOH-HNNXBMFYSA-N
XLogP3.08
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 95233599
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate (CID 141253889) is benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate is CC(C)(COC(=O)Cl)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
The InChIKey is UNOZRYGASVDWOH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24ClNO6/c1-20(2,13-28-19(21)26)16(23)17(24)22-11-7-6-10-15(22)18(25)27-12-14-8-4-3-5-9-14/h3-5,8-9,15H,6-7,10-13H2,1-2H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate?
benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 141253889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).