[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C16H17ClN2O5 — CID 8555518

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O5/c1-7(2)12(14(20)19-16(18)22)24-15(21)13-8(3)10-6-9(17)4-5-11(10)23-13/h4-7,12H,1-3H3,(H3,18,19,20,22)/t12-/m1/s1
InChIKeyYQNCXUBFLCRFLX-GFCCVEGCSA-N
MW352.77 g/mol
LogP2.77
Rot. Bonds4

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8555518) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8555518
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)oc2ccc(Cl)cc12
InChIInChI=1S/C16H17ClN2O5/c1-7(2)12(14(20)19-16(18)22)24-15(21)13-8(3)10-6-9(17)4-5-11(10)23-13/h4-7,12H,1-3H3,(H3,18,19,20,22)/t12-/m1/s1
InChIKeyYQNCXUBFLCRFLX-GFCCVEGCSA-N
XLogP2.77
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8730167
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555431
propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8999202
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555573
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555143
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 9065294
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55380388
2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 78831811
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651413

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 8555518) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)oc2ccc(Cl)cc12.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YQNCXUBFLCRFLX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-7(2)12(14(20)19-16(18)22)24-15(21)13-8(3)10-6-9(17)4-5-11(10)23-13/h4-7,12H,1-3H3,(H3,18,19,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 352.77 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8555518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).