tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate

C30H32BrF2N3O3 — CID 166346084

IUPACtert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)NC(Cc2cccc(F)c2)c2cccc(F)c2)CC1c1ccc(Br)cc1
InChIInChI=1S/C30H32BrF2N3O3/c1-30(2,3)39-29(38)36-18-25(17-27(36)20-10-12-22(31)13-11-20)34-28(37)35-26(21-7-5-9-24(33)16-21)15-19-6-4-8-23(32)14-19/h4-14,16,25-27H,15,17-18H2,1-3H3,(H2,34,35,37)
InChIKeyJSFSDIHAZUQTTI-UHFFFAOYSA-N
MW600.50 g/mol
LogP7.06
Rot. Bonds6

About tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate

tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate (PubChem CID 166346084) has the molecular formula C30H32BrF2N3O3 and a molecular weight of 600.50 g/mol. Its IUPAC name is tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate
PubChem CID166346084
Molecular FormulaC30H32BrF2N3O3
Molecular Weight600.50 g/mol
Exact Mass599.16
IUPAC Nametert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)NC(Cc2cccc(F)c2)c2cccc(F)c2)CC1c1ccc(Br)cc1
InChIInChI=1S/C30H32BrF2N3O3/c1-30(2,3)39-29(38)36-18-25(17-27(36)20-10-12-22(31)13-11-20)34-28(37)35-26(21-7-5-9-24(33)16-21)15-19-6-4-8-23(32)14-19/h4-14,16,25-27H,15,17-18H2,1-3H3,(H2,34,35,37)
InChIKeyJSFSDIHAZUQTTI-UHFFFAOYSA-N
XLogP7.06
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate (CID 166346084) is tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)NC(Cc2cccc(F)c2)c2cccc(F)c2)CC1c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate?
The InChIKey is JSFSDIHAZUQTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrF2N3O3/c1-30(2,3)39-29(38)36-18-25(17-27(36)20-10-12-22(31)13-11-20)34-28(37)35-26(21-7-5-9-24(33)16-21)15-19-6-4-8-23(32)14-19/h4-14,16,25-27H,15,17-18H2,1-3H3,(H2,34,35,37).
What are the key properties of tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate has a molecular weight of 600.50 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1,2-bis(3-fluorophenyl)ethylcarbamoylamino]-2-(4-bromophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166346084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).