[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate

C11H13ClO4 — CID 54238781

IUPAC[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
SMILESCC(C)C[C@@H](OC(=O)c1ccco1)C(=O)Cl
InChIInChI=1S/C11H13ClO4/c1-7(2)6-9(10(12)13)16-11(14)8-4-3-5-15-8/h3-5,7,9H,6H2,1-2H3/t9-/m1/s1
InChIKeyQOMGYJMLZYLHOT-SECBINFHSA-N
MW244.67 g/mol
LogP2.62
Rot. Bonds5

About [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate

[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate (PubChem CID 54238781) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
PubChem CID54238781
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
SMILESCC(C)C[C@@H](OC(=O)c1ccco1)C(=O)Cl
InChIInChI=1S/C11H13ClO4/c1-7(2)6-9(10(12)13)16-11(14)8-4-3-5-15-8/h3-5,7,9H,6H2,1-2H3/t9-/m1/s1
InChIKeyQOMGYJMLZYLHOT-SECBINFHSA-N
XLogP2.62
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
CID 3220214
methane;propan-2-yl furan-2-carboxylate
CID 157166715
1-chloropentyl furan-2-carboxylate
CID 174368283
1,3-diaminopropan-2-yl furan-2-carboxylate;dihydrochloride
CID 139769684
[1-(cyclopentylamino)-1-oxobutan-2-yl] furan-2-carboxylate
CID 3220216
[tert-butyl(dimethyl)silyl] furan-2-carboxylate
CID 580774
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] furan-2-carboxylate
CID 6949331
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 647241
1-piperidin-1-ium-1-ylpropan-2-yl furan-2-carboxylate chloride
CID 44658795
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7406844
sodium (2S,5R,6R)-6-[[(2R)-2-(furan-2-carbonyloxy)-4-methylpentanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 46835904

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate (CID 54238781) is [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate is CC(C)C[C@@H](OC(=O)c1ccco1)C(=O)Cl.
What is the InChIKey of [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate?
The InChIKey is QOMGYJMLZYLHOT-SECBINFHSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-7(2)6-9(10(12)13)16-11(14)8-4-3-5-15-8/h3-5,7,9H,6H2,1-2H3/t9-/m1/s1.
What are the key properties of [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate?
[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate has a molecular weight of 244.67 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 54238781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).