tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate

C24H39NO4 — CID 102479339

IUPACtert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate
SMILESCCCCCCC[C@H](CC(=O)CC)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO4/c1-6-8-9-10-14-17-21(18-22(26)7-2)25(23(27)29-24(3,4)5)28-19-20-15-12-11-13-16-20/h11-13,15-16,21H,6-10,14,17-19H2,1-5H3/t21-/m1/s1
InChIKeyBLANZVWEURUVRZ-OAQYLSRUSA-N
MW405.58 g/mol
LogP6.45
Rot. Bonds13

About tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate

tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate (PubChem CID 102479339) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate
PubChem CID102479339
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Nametert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate
SMILESCCCCCCC[C@H](CC(=O)CC)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H39NO4/c1-6-8-9-10-14-17-21(18-22(26)7-2)25(23(27)29-24(3,4)5)28-19-20-15-12-11-13-16-20/h11-13,15-16,21H,6-10,14,17-19H2,1-5H3/t21-/m1/s1
InChIKeyBLANZVWEURUVRZ-OAQYLSRUSA-N
XLogP6.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate (CID 102479339) is tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate is CCCCCCC[C@H](CC(=O)CC)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate?
The InChIKey is BLANZVWEURUVRZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H39NO4/c1-6-8-9-10-14-17-21(18-22(26)7-2)25(23(27)29-24(3,4)5)28-19-20-15-12-11-13-16-20/h11-13,15-16,21H,6-10,14,17-19H2,1-5H3/t21-/m1/s1.
What are the key properties of tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate has a molecular weight of 405.58 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-3-oxododecan-5-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).