benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate

C21H30N2O5 — CID 162768687

IUPACbenzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate
SMILESCC(C)(C)OOC(=O)NC1CC(C2CC2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-27-19(24)22-18-11-17(16-9-10-16)12-23(13-18)20(25)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,24)
InChIKeyAZRHSUFZBOAJIZ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.88
Rot. Bonds5

About benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate

benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate (PubChem CID 162768687) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate
PubChem CID162768687
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Namebenzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate
SMILESCC(C)(C)OOC(=O)NC1CC(C2CC2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H30N2O5/c1-21(2,3)28-27-19(24)22-18-11-17(16-9-10-16)12-23(13-18)20(25)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,24)
InChIKeyAZRHSUFZBOAJIZ-UHFFFAOYSA-N
XLogP3.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(phenylmethoxycarbonylamino)-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155145710
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
1-O-tert-butyl 3-O-methyl (3S,5R)-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 70274467
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl (3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-triethylsilyloxypiperidine-1-carboxylate
CID 162347089
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 3-(phenylmethoxycarbonylamino)azetidine-1-carboxylate
CID 170765411
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate?
The IUPAC name of benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate (CID 162768687) is benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate is CC(C)(C)OOC(=O)NC1CC(C2CC2)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate?
The InChIKey is AZRHSUFZBOAJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-21(2,3)28-27-19(24)22-18-11-17(16-9-10-16)12-23(13-18)20(25)26-14-15-7-5-4-6-8-15/h4-8,16-18H,9-14H2,1-3H3,(H,22,24).
What are the key properties of benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate?
benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(tert-butylperoxycarbonylamino)-5-cyclopropylpiperidine-1-carboxylate is sourced from PubChem (CID 162768687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).