tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate

C22H29FN2O3 — CID 87453026

IUPACtert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate
SMILESCC(CNCc1ccc(F)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29FN2O3/c1-17(14-24-15-18-10-12-20(23)13-11-18)25(21(26)28-22(2,3)4)27-16-19-8-6-5-7-9-19/h5-13,17,24H,14-16H2,1-4H3
InChIKeyCYXSCYWWURBYAB-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.67
Rot. Bonds8

About tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate

tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate (PubChem CID 87453026) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate
PubChem CID87453026
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Nametert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate
SMILESCC(CNCc1ccc(F)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29FN2O3/c1-17(14-24-15-18-10-12-20(23)13-11-18)25(21(26)28-22(2,3)4)27-16-19-8-6-5-7-9-19/h5-13,17,24H,14-16H2,1-4H3
InChIKeyCYXSCYWWURBYAB-UHFFFAOYSA-N
XLogP4.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate (CID 87453026) is tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate is CC(CNCc1ccc(F)cc1)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate?
The InChIKey is CYXSCYWWURBYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-17(14-24-15-18-10-12-20(23)13-11-18)25(21(26)28-22(2,3)4)27-16-19-8-6-5-7-9-19/h5-13,17,24H,14-16H2,1-4H3.
What are the key properties of tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate has a molecular weight of 388.48 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-fluorophenyl)methylamino]propan-2-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 87453026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).