tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate

About tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate

tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate (PubChem CID 123782179) has the molecular formula C24H36FN5O5 and a molecular weight of 493.58 g/mol. Its IUPAC name is tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate
PubChem CID	123782179
Molecular Formula	C24H36FN5O5
Molecular Weight	493.58 g/mol
Exact Mass	493.27
IUPAC Name	tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate
SMILES	Cc1ccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N2CN(C)C(=O)N(C)C2)cc1F
InChI	InChI=1S/C24H36FN5O5/c1-16-10-11-17(12-18(16)25)13-30(22(33)35-24(5,6)7)19(26-20(31)34-23(2,3)4)29-14-27(8)21(32)28(9)15-29/h10-12H,13-15H2,1-9H3
InChIKey	LUCMWXZNDVBMMC-UHFFFAOYSA-N
XLogP	4.38
TPSA	94.99 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate (CID 123782179) is tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate is Cc1ccc(CN(C(=O)OC(C)(C)C)C(=NC(=O)OC(C)(C)C)N2CN(C)C(=O)N(C)C2)cc1F.

What is the InChIKey of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate?

The InChIKey is LUCMWXZNDVBMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O5/c1-16-10-11-17(12-18(16)25)13-30(22(33)35-24(5,6)7)19(26-20(31)34-23(2,3)4)29-14-27(8)21(32)28(9)15-29/h10-12H,13-15H2,1-9H3.

What are the key properties of tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate?

tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate has a molecular weight of 493.58 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[C-(3,5-dimethyl-4-oxo-1,3,5-triazinan-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]-N-[(3-fluoro-4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 123782179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).