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

C19H25BrN4O4 — CID 166628544

IUPACtert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)C1
InChIInChI=1S/C19H25BrN4O4/c1-19(2,3)28-18(27)23-10-14(11-23)24-9-8-15(16(24)25)22-17(26)21-13-6-4-12(20)5-7-13/h4-7,14-15H,8-11H2,1-3H3,(H2,21,22,26)
InChIKeyMCUMYAKTAXMBJK-UHFFFAOYSA-N
MW453.34 g/mol
LogP2.79
Rot. Bonds3

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

tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (PubChem CID 166628544) has the molecular formula C19H25BrN4O4 and a molecular weight of 453.34 g/mol. Its IUPAC name is tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
PubChem CID166628544
Molecular FormulaC19H25BrN4O4
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Nametert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)C1
InChIInChI=1S/C19H25BrN4O4/c1-19(2,3)28-18(27)23-10-14(11-23)24-9-8-15(16(24)25)22-17(26)21-13-6-4-12(20)5-7-13/h4-7,14-15H,8-11H2,1-3H3,(H2,21,22,26)
InChIKeyMCUMYAKTAXMBJK-UHFFFAOYSA-N
XLogP2.79
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate (CID 166628544) is tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)C1.
What is the InChIKey of tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
The InChIKey is MCUMYAKTAXMBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O4/c1-19(2,3)28-18(27)23-10-14(11-23)24-9-8-15(16(24)25)22-17(26)21-13-6-4-12(20)5-7-13/h4-7,14-15H,8-11H2,1-3H3,(H2,21,22,26).
What are the key properties of tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate has a molecular weight of 453.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[(4-bromophenyl)carbamoylamino]-2-oxopyrrolidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 166628544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).