tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate

C24H46N4O6 — CID 15734714

IUPACtert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H46N4O6/c1-6-8-12-25-21(29)32-18-16-27(17-19-33-22(30)26-13-9-7-2)20-10-14-28(15-11-20)23(31)34-24(3,4)5/h20H,6-19H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyMMIRTXKABBSCHO-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.74
Rot. Bonds13

About tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate (PubChem CID 15734714) has the molecular formula C24H46N4O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate
PubChem CID15734714
Molecular FormulaC24H46N4O6
Molecular Weight486.65 g/mol
Exact Mass486.34
IUPAC Nametert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate
SMILESCCCCNC(=O)OCCN(CCOC(=O)NCCCC)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H46N4O6/c1-6-8-12-25-21(29)32-18-16-27(17-19-33-22(30)26-13-9-7-2)20-10-14-28(15-11-20)23(31)34-24(3,4)5/h20H,6-19H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyMMIRTXKABBSCHO-UHFFFAOYSA-N
XLogP3.74
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate (CID 15734714) is tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate is CCCCNC(=O)OCCN(CCOC(=O)NCCCC)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is MMIRTXKABBSCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O6/c1-6-8-12-25-21(29)32-18-16-27(17-19-33-22(30)26-13-9-7-2)20-10-14-28(15-11-20)23(31)34-24(3,4)5/h20H,6-19H2,1-5H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 486.65 g/mol, XLogP of 3.74, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[bis[2-(butylcarbamoyloxy)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 15734714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).