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

C24H46N4O6 — CID 67933455

IUPACtert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate
SMILESCCCCNC(=O)OC(C)C1(C(C)OC(=O)NCCCC)CC(N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H46N4O6/c1-8-10-13-26-20(29)32-17(3)24(18(4)33-21(30)27-14-11-9-2)16-19(25)12-15-28(24)22(31)34-23(5,6)7/h17-19H,8-16,25H2,1-7H3,(H,26,29)(H,27,30)
InChIKeyPRBHHARAEFXEEV-UHFFFAOYSA-N
MW486.65 g/mol
LogP3.91
Rot. Bonds10

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

tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate (PubChem CID 67933455) has the molecular formula C24H46N4O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate
PubChem CID67933455
Molecular FormulaC24H46N4O6
Molecular Weight486.65 g/mol
Exact Mass486.34
IUPAC Nametert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate
SMILESCCCCNC(=O)OC(C)C1(C(C)OC(=O)NCCCC)CC(N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H46N4O6/c1-8-10-13-26-20(29)32-17(3)24(18(4)33-21(30)27-14-11-9-2)16-19(25)12-15-28(24)22(31)34-23(5,6)7/h17-19H,8-16,25H2,1-7H3,(H,26,29)(H,27,30)
InChIKeyPRBHHARAEFXEEV-UHFFFAOYSA-N
XLogP3.91
TPSA132.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 53.91
H-Bond Donors ≤ 53
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-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate (CID 67933455) is tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate is CCCCNC(=O)OC(C)C1(C(C)OC(=O)NCCCC)CC(N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate?
The InChIKey is PRBHHARAEFXEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O6/c1-8-10-13-26-20(29)32-17(3)24(18(4)33-21(30)27-14-11-9-2)16-19(25)12-15-28(24)22(31)34-23(5,6)7/h17-19H,8-16,25H2,1-7H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate?
tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate has a molecular weight of 486.65 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2,2-bis[1-(butylcarbamoyloxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67933455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).