[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

C15H14ClNO4 — CID 8968580

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4/c1-9-13(7-8-20-9)15(19)21-10(2)14(18)17-12-5-3-11(16)4-6-12/h3-8,10H,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyBLCYNOADDVFLNR-JTQLQIEISA-N
MW307.73 g/mol
LogP3.43
Rot. Bonds4

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (PubChem CID 8968580) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
PubChem CID8968580
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4/c1-9-13(7-8-20-9)15(19)21-10(2)14(18)17-12-5-3-11(16)4-6-12/h3-8,10H,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyBLCYNOADDVFLNR-JTQLQIEISA-N
XLogP3.43
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-bromoanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 55385781
[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 18197418
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384659
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384720
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722742
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 2651761
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 2502378
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 46822727
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2566263

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate (CID 8968580) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
The InChIKey is BLCYNOADDVFLNR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-9-13(7-8-20-9)15(19)21-10(2)14(18)17-12-5-3-11(16)4-6-12/h3-8,10H,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate has a molecular weight of 307.73 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 8968580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).