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

C19H27N3O4 — CID 142795719

IUPACbenzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N/N=C/C1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-17(23)21-20-13-16-11-7-8-12-22(16)18(24)25-14-15-9-5-4-6-10-15/h4-6,9-10,13,16H,7-8,11-12,14H2,1-3H3,(H,21,23)/b20-13+
InChIKeyKTVGYYOXHQIPRC-DEDYPNTBSA-N
MW361.44 g/mol
LogP3.69
Rot. Bonds4

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

benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate (PubChem CID 142795719) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate
PubChem CID142795719
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Namebenzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N/N=C/C1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-17(23)21-20-13-16-11-7-8-12-22(16)18(24)25-14-15-9-5-4-6-10-15/h4-6,9-10,13,16H,7-8,11-12,14H2,1-3H3,(H,21,23)/b20-13+
InChIKeyKTVGYYOXHQIPRC-DEDYPNTBSA-N
XLogP3.69
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl 2-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 91450223
benzyl (5E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]piperidine-1-carboxylate
CID 90119625
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 87793968
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
benzyl (2R)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 7102093
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
CID 85295886

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate (CID 142795719) is benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N/N=C/C1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate?
The InChIKey is KTVGYYOXHQIPRC-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-17(23)21-20-13-16-11-7-8-12-22(16)18(24)25-14-15-9-5-4-6-10-15/h4-6,9-10,13,16H,7-8,11-12,14H2,1-3H3,(H,21,23)/b20-13+.
What are the key properties of benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate?
benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142795719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).