benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate

C20H31N3O4 — CID 68754722

IUPACbenzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCNC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-18(24)22-12-11-21-17-10-7-13-23(14-17)19(25)26-15-16-8-5-4-6-9-16/h4-6,8-9,17,21H,7,10-15H2,1-3H3,(H,22,24)
InChIKeyILISUMJMGORHCB-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.90
Rot. Bonds6

About benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate

benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate (PubChem CID 68754722) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
PubChem CID68754722
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Namebenzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCNC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H31N3O4/c1-20(2,3)27-18(24)22-12-11-21-17-10-7-13-23(14-17)19(25)26-15-16-8-5-4-6-9-16/h4-6,8-9,17,21H,7,10-15H2,1-3H3,(H,22,24)
InChIKeyILISUMJMGORHCB-UHFFFAOYSA-N
XLogP2.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 3-[2-[3,3-diphenylpropyl(phenylmethoxycarbonyl)amino]ethylamino]piperidine-1-carboxylate
CID 59728992
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate (CID 68754722) is benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)NCCNC1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate?
The InChIKey is ILISUMJMGORHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-20(2,3)27-18(24)22-12-11-21-17-10-7-13-23(14-17)19(25)26-15-16-8-5-4-6-9-16/h4-6,8-9,17,21H,7,10-15H2,1-3H3,(H,22,24).
What are the key properties of benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate?
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 68754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).