[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate

C11H14N2O5 — CID 18080365

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccco1)C(=O)NC(N)=O
InChIInChI=1S/C11H14N2O5/c1-6(2)8(9(14)13-11(12)16)18-10(15)7-4-3-5-17-7/h3-6,8H,1-2H3,(H3,12,13,14,16)
InChIKeyXQMYUHAIQTVFSG-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.66
Rot. Bonds4

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate (PubChem CID 18080365) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
PubChem CID18080365
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
SMILESCC(C)C(OC(=O)c1ccco1)C(=O)NC(N)=O
InChIInChI=1S/C11H14N2O5/c1-6(2)8(9(14)13-11(12)16)18-10(15)7-4-3-5-17-7/h3-6,8H,1-2H3,(H3,12,13,14,16)
InChIKeyXQMYUHAIQTVFSG-UHFFFAOYSA-N
XLogP0.66
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 647241
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567083
[(2S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] furan-2-carboxylate
CID 1431782
methane;propan-2-yl furan-2-carboxylate
CID 157166715
[(2R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470003
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825285
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(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] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727944
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42970594

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate (CID 18080365) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate is CC(C)C(OC(=O)c1ccco1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
The InChIKey is XQMYUHAIQTVFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-6(2)8(9(14)13-11(12)16)18-10(15)7-4-3-5-17-7/h3-6,8H,1-2H3,(H3,12,13,14,16).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 18080365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).