tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C21H29BrN4O4 — CID 166634286

IUPACtert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)CC1
InChIInChI=1S/C21H29BrN4O4/c1-21(2,3)30-20(29)25-11-8-16(9-12-25)26-13-10-17(18(26)27)24-19(28)23-15-6-4-14(22)5-7-15/h4-7,16-17H,8-13H2,1-3H3,(H2,23,24,28)
InChIKeyQLWXDBBMLZIYCA-UHFFFAOYSA-N
MW481.39 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 166634286) has the molecular formula C21H29BrN4O4 and a molecular weight of 481.39 g/mol. Its IUPAC name is tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID166634286
Molecular FormulaC21H29BrN4O4
Molecular Weight481.39 g/mol
Exact Mass480.14
IUPAC Nametert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)CC1
InChIInChI=1S/C21H29BrN4O4/c1-21(2,3)30-20(29)25-11-8-16(9-12-25)26-13-10-17(18(26)27)24-19(28)23-15-6-4-14(22)5-7-15/h4-7,16-17H,8-13H2,1-3H3,(H2,23,24,28)
InChIKeyQLWXDBBMLZIYCA-UHFFFAOYSA-N
XLogP3.57
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 166634286) is tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is QLWXDBBMLZIYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O4/c1-21(2,3)30-20(29)25-11-8-16(9-12-25)26-13-10-17(18(26)27)24-19(28)23-15-6-4-14(22)5-7-15/h4-7,16-17H,8-13H2,1-3H3,(H2,23,24,28).
What are the key properties of tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 481.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166634286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).