tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate

C27H48N2O3 — CID 11247888

IUPACtert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H48N2O3/c1-26(2,3)32-24(30)13-11-9-7-5-4-6-8-10-12-14-28-25(31)29-27-18-21-15-22(19-27)17-23(16-21)20-27/h21-23H,4-20H2,1-3H3,(H2,28,29,31)
InChIKeyDTMFKONFVRUAQO-UHFFFAOYSA-N
MW448.69 g/mol
LogP6.50
Rot. Bonds13

About tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate

tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate (PubChem CID 11247888) has the molecular formula C27H48N2O3 and a molecular weight of 448.69 g/mol. Its IUPAC name is tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate.

Molecular Properties

Compound Nametert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate
PubChem CID11247888
Molecular FormulaC27H48N2O3
Molecular Weight448.69 g/mol
Exact Mass448.37
IUPAC Nametert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H48N2O3/c1-26(2,3)32-24(30)13-11-9-7-5-4-6-8-10-12-14-28-25(31)29-27-18-21-15-22(19-27)17-23(16-21)20-27/h21-23H,4-20H2,1-3H3,(H2,28,29,31)
InChIKeyDTMFKONFVRUAQO-UHFFFAOYSA-N
XLogP6.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The IUPAC name of tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate (CID 11247888) is tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate.
What is the SMILES notation for tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The canonical SMILES for tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate?
The InChIKey is DTMFKONFVRUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O3/c1-26(2,3)32-24(30)13-11-9-7-5-4-6-8-10-12-14-28-25(31)29-27-18-21-15-22(19-27)17-23(16-21)20-27/h21-23H,4-20H2,1-3H3,(H2,28,29,31).
What are the key properties of tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate?
tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate has a molecular weight of 448.69 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-(1-adamantylcarbamoylamino)dodecanoate is sourced from PubChem (CID 11247888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).