tert-butyl N-decyl-N-phenylmethoxycarbamate

C22H37NO3 — CID 14227180

IUPACtert-butyl N-decyl-N-phenylmethoxycarbamate
SMILESCCCCCCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-15-18-23(21(24)26-22(2,3)4)25-19-20-16-13-12-14-17-20/h12-14,16-17H,5-11,15,18-19H2,1-4H3
InChIKeyMJXJVVUFZORJPE-UHFFFAOYSA-N
MW363.54 g/mol
LogP6.50
Rot. Bonds12

About tert-butyl N-decyl-N-phenylmethoxycarbamate

tert-butyl N-decyl-N-phenylmethoxycarbamate (PubChem CID 14227180) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is tert-butyl N-decyl-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-decyl-N-phenylmethoxycarbamate
PubChem CID14227180
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Nametert-butyl N-decyl-N-phenylmethoxycarbamate
SMILESCCCCCCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-15-18-23(21(24)26-22(2,3)4)25-19-20-16-13-12-14-17-20/h12-14,16-17H,5-11,15,18-19H2,1-4H3
InChIKeyMJXJVVUFZORJPE-UHFFFAOYSA-N
XLogP6.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-decyl-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-decyl-N-phenylmethoxycarbamate (CID 14227180) is tert-butyl N-decyl-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-decyl-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-decyl-N-phenylmethoxycarbamate is CCCCCCCCCCN(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-decyl-N-phenylmethoxycarbamate?
The InChIKey is MJXJVVUFZORJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-5-6-7-8-9-10-11-15-18-23(21(24)26-22(2,3)4)25-19-20-16-13-12-14-17-20/h12-14,16-17H,5-11,15,18-19H2,1-4H3.
What are the key properties of tert-butyl N-decyl-N-phenylmethoxycarbamate?
tert-butyl N-decyl-N-phenylmethoxycarbamate has a molecular weight of 363.54 g/mol, XLogP of 6.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-decyl-N-phenylmethoxycarbamate is sourced from PubChem (CID 14227180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).