tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate

C18H30N2O3 — CID 86788331

IUPACtert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(CNC(=O)C2CC=CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20-11-9-18(4,10-12-20)13-19-15(21)14-7-5-6-8-14/h5-6,14H,7-13H2,1-4H3,(H,19,21)
InChIKeyBCZYLEXLNADUSC-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 86788331) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate
PubChem CID86788331
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(CNC(=O)C2CC=CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20-11-9-18(4,10-12-20)13-19-15(21)14-7-5-6-8-14/h5-6,14H,7-13H2,1-4H3,(H,19,21)
InChIKeyBCZYLEXLNADUSC-UHFFFAOYSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110029275
tert-butyl 4-methyl-4-[[(3-methylcyclobutyl)amino]methyl]piperidine-1-carboxylate
CID 104860280
tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
CID 104537832
tert-butyl 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107254572
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-[(2-ethylbutylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 107254611
tert-butyl 4-[[(3-aminocyclopentyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107254596
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 104537831
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate (CID 86788331) is tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate is CC1(CNC(=O)C2CC=CC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is BCZYLEXLNADUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-17(2,3)23-16(22)20-11-9-18(4,10-12-20)13-19-15(21)14-7-5-6-8-14/h5-6,14H,7-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 86788331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).