tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate

C30H34BrFN6O4 — CID 166344427

IUPACtert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCc1cc([C@@H](C)n2cc(-c3cc(NC(=O)C4CC(=O)N(C5CN(C(=O)OC(C)(C)C)C5)C4)ccc3F)nn2)ccc1Br
InChIInChI=1S/C30H34BrFN6O4/c1-17-10-19(6-8-24(17)31)18(2)38-16-26(34-35-38)23-12-21(7-9-25(23)32)33-28(40)20-11-27(39)37(13-20)22-14-36(15-22)29(41)42-30(3,4)5/h6-10,12,16,18,20,22H,11,13-15H2,1-5H3,(H,33,40)/t18-,20?/m1/s1
InChIKeyYPUHOHNRHARIHX-QSVWIEALSA-N
MW641.54 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (PubChem CID 166344427) has the molecular formula C30H34BrFN6O4 and a molecular weight of 641.54 g/mol. Its IUPAC name is tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
PubChem CID166344427
Molecular FormulaC30H34BrFN6O4
Molecular Weight641.54 g/mol
Exact Mass640.18
IUPAC Nametert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCc1cc([C@@H](C)n2cc(-c3cc(NC(=O)C4CC(=O)N(C5CN(C(=O)OC(C)(C)C)C5)C4)ccc3F)nn2)ccc1Br
InChIInChI=1S/C30H34BrFN6O4/c1-17-10-19(6-8-24(17)31)18(2)38-16-26(34-35-38)23-12-21(7-9-25(23)32)33-28(40)20-11-27(39)37(13-20)22-14-36(15-22)29(41)42-30(3,4)5/h6-10,12,16,18,20,22H,11,13-15H2,1-5H3,(H,33,40)/t18-,20?/m1/s1
InChIKeyYPUHOHNRHARIHX-QSVWIEALSA-N
XLogP5.17
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (CID 166344427) is tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is Cc1cc([C@@H](C)n2cc(-c3cc(NC(=O)C4CC(=O)N(C5CN(C(=O)OC(C)(C)C)C5)C4)ccc3F)nn2)ccc1Br.
What is the InChIKey of tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The InChIKey is YPUHOHNRHARIHX-QSVWIEALSA-N. The full InChI is InChI=1S/C30H34BrFN6O4/c1-17-10-19(6-8-24(17)31)18(2)38-16-26(34-35-38)23-12-21(7-9-25(23)32)33-28(40)20-11-27(39)37(13-20)22-14-36(15-22)29(41)42-30(3,4)5/h6-10,12,16,18,20,22H,11,13-15H2,1-5H3,(H,33,40)/t18-,20?/m1/s1.
What are the key properties of tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate has a molecular weight of 641.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[3-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]-4-fluorophenyl]carbamoyl]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166344427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).