tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate

C18H36N2O2 — CID 107254416

IUPACtert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate
SMILESCCCCCCCNC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N2O2/c1-6-7-8-9-10-13-19-18(5)11-14-20(15-12-18)16(21)22-17(2,3)4/h19H,6-15H2,1-5H3
InChIKeyFOZCNMQHJZDLOY-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate

tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate (PubChem CID 107254416) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate
PubChem CID107254416
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Nametert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate
SMILESCCCCCCCNC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N2O2/c1-6-7-8-9-10-13-19-18(5)11-14-20(15-12-18)16(21)22-17(2,3)4/h19H,6-15H2,1-5H3
InChIKeyFOZCNMQHJZDLOY-UHFFFAOYSA-N
XLogP4.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-hydroxy-4-(propylaminomethyl)piperidine-1-carboxylate
CID 90021748
tert-butyl 2-butyl-6-azaspiro[2.5]octane-6-carboxylate
CID 150980287
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate (CID 107254416) is tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate is CCCCCCCNC1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate?
The InChIKey is FOZCNMQHJZDLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-6-7-8-9-10-13-19-18(5)11-14-20(15-12-18)16(21)22-17(2,3)4/h19H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate?
tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate has a molecular weight of 312.50 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(heptylamino)-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107254416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).