benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate

C19H27N3O4 — CID 90119625

IUPACbenzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate
SMILESCC1CC/C(=N\NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-14-10-11-16(20-21-17(23)26-19(2,3)4)12-22(14)18(24)25-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,21,23)/b20-16+
InChIKeyBIFNTGVNXXFLMJ-CAPFRKAQSA-N
MW361.44 g/mol
LogP3.69
Rot. Bonds3

About benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate

benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate (PubChem CID 90119625) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate
PubChem CID90119625
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namebenzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate
SMILESCC1CC/C(=N\NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-14-10-11-16(20-21-17(23)26-19(2,3)4)12-22(14)18(24)25-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,21,23)/b20-16+
InChIKeyBIFNTGVNXXFLMJ-CAPFRKAQSA-N
XLogP3.69
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate
CID 142795719
benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
CID 140506281
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672

Frequently Asked Questions

What is the IUPAC name of benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate?
The IUPAC name of benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate (CID 90119625) is benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate?
The canonical SMILES for benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate is CC1CC/C(=N\NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate?
The InChIKey is BIFNTGVNXXFLMJ-CAPFRKAQSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-14-10-11-16(20-21-17(23)26-19(2,3)4)12-22(14)18(24)25-13-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,21,23)/b20-16+.
What are the key properties of benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate?
benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate is sourced from PubChem (CID 90119625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).