tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate

C29H37BF3N5O3 — CID 145056772

About tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate

tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate (PubChem CID 145056772) has the molecular formula C29H37BF3N5O3 and a molecular weight of 571.45 g/mol. Its IUPAC name is tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate
• PubChem CID: 145056772
• Molecular Formula: C29H37BF3N5O3
• Molecular Weight: 571.45 g/mol
• Exact Mass: 571.29
• IUPAC Name: tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N/C(=B\OC#N)N1CCCC1C1=NCC=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)N1
• InChI: InChI=1S/C29H37BF3N5O3/c1-28(2,3)41-27(39)37-26(30-40-18-34)38-16-6-9-24(38)25-35-15-14-23(36-25)21-13-12-20(22(17-21)29(31,32)33)11-10-19-7-4-5-8-19/h12-14,17,19,24H,4-11,15-16H2,1-3H3,(H,35,36)(H,37,39)
• InChIKey: FASAWPAXWPTZEY-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate (CID 145056772) is tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate is CC(C)(C)OC(=O)N/C(=B\OC#N)N1CCCC1C1=NCC=C(c2ccc(CCC3CCCC3)c(C(F)(F)F)c2)N1.

What is the InChIKey of tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate?

The InChIKey is FASAWPAXWPTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BF3N5O3/c1-28(2,3)41-27(39)37-26(30-40-18-34)38-16-6-9-24(38)25-35-15-14-23(36-25)21-13-12-20(22(17-21)29(31,32)33)11-10-19-7-4-5-8-19/h12-14,17,19,24H,4-11,15-16H2,1-3H3,(H,35,36)(H,37,39).

What are the key properties of tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate?

tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate has a molecular weight of 571.45 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate is sourced from PubChem (CID 145056772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).