2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate

C18H20BrN3O5 — CID 68983682

IUPAC2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)C1
InChIInChI=1S/C18H20BrN3O5/c1-9(2)8-26-18(25)22-6-10(7-22)17(24)21-14-12-5-11(19)3-4-13(12)27-15(14)16(20)23/h3-5,9-10H,6-8H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyCOUJTKMFXZOHKV-UHFFFAOYSA-N
MW438.28 g/mol
LogP2.96
Rot. Bonds5

About 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate

2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate (PubChem CID 68983682) has the molecular formula C18H20BrN3O5 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate
PubChem CID68983682
Molecular FormulaC18H20BrN3O5
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)C1
InChIInChI=1S/C18H20BrN3O5/c1-9(2)8-26-18(25)22-6-10(7-22)17(24)21-14-12-5-11(19)3-4-13(12)27-15(14)16(20)23/h3-5,9-10H,6-8H2,1-2H3,(H2,20,23)(H,21,24)
InChIKeyCOUJTKMFXZOHKV-UHFFFAOYSA-N
XLogP2.96
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]piperidine-1-carboxylate
CID 68985316
2-methylpropyl N-[[3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]methyl]carbamate
CID 68982228
[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]cyclohexyl]methyl-tert-butylcarbamic acid
CID 67186748
(5S)-5-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 141244185
ethyl 5-bromo-3-(3-piperidin-1-ylpropanoylamino)-1-benzofuran-2-carboxylate
CID 566805
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
3-amino-5-bromo-1-benzofuran-2-carboxamide;2-(azetidin-3-yl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;tert-butyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(8-bromo-4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)azetidine-1-carboxylate;4-methylmorpholine;1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid;2,4,6-trichloro-1,3,5-triazine
CID 158836554
N-[5-bromo-2-(cyclopropanecarbonyl)-1-benzofuran-3-yl]-2-pyrrolidin-1-ylacetamide
CID 1254089
4-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]phenyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 67186810
2-methylpropyl 3-(phenylcarbamoyl)piperidine-1-carboxylate
CID 68757198
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
(2S,4S)-1-tert-butyl-N-(2-carbamoyl-5-chloro-1-benzofuran-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 68983003

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate (CID 68983682) is 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate is CC(C)COC(=O)N1CC(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)C1.
What is the InChIKey of 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate?
The InChIKey is COUJTKMFXZOHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5/c1-9(2)8-26-18(25)22-6-10(7-22)17(24)21-14-12-5-11(19)3-4-13(12)27-15(14)16(20)23/h3-5,9-10H,6-8H2,1-2H3,(H2,20,23)(H,21,24).
What are the key properties of 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate?
2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate has a molecular weight of 438.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 68983682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).