tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate

C25H40BFN2O6 — CID 168920178

IUPACtert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H40BFN2O6/c1-23(2,3)33-22(31)28-19(16-32-8)21(30)29-20(26-34-24(4,5)25(6,7)35-26)11-9-10-17-12-14-18(27)15-13-17/h12-15,19-20H,9-11,16H2,1-8H3,(H,28,31)(H,29,30)/t19-,20+/m1/s1
InChIKeyIJFLTNJMZWELTG-UXHICEINSA-N
MW494.41 g/mol
LogP3.80
Rot. Bonds10

About tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 168920178) has the molecular formula C25H40BFN2O6 and a molecular weight of 494.41 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID168920178
Molecular FormulaC25H40BFN2O6
Molecular Weight494.41 g/mol
Exact Mass494.30
IUPAC Nametert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILESCOC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H40BFN2O6/c1-23(2,3)33-22(31)28-19(16-32-8)21(30)29-20(26-34-24(4,5)25(6,7)35-26)11-9-10-17-12-14-18(27)15-13-17/h12-15,19-20H,9-11,16H2,1-8H3,(H,28,31)(H,29,30)/t19-,20+/m1/s1
InChIKeyIJFLTNJMZWELTG-UXHICEINSA-N
XLogP3.80
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate (CID 168920178) is tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate is COC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
The InChIKey is IJFLTNJMZWELTG-UXHICEINSA-N. The full InChI is InChI=1S/C25H40BFN2O6/c1-23(2,3)33-22(31)28-19(16-32-8)21(30)29-20(26-34-24(4,5)25(6,7)35-26)11-9-10-17-12-14-18(27)15-13-17/h12-15,19-20H,9-11,16H2,1-8H3,(H,28,31)(H,29,30)/t19-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate has a molecular weight of 494.41 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(1R)-4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 168920178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).