[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

C13H17NO4 — CID 8860974

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC2CC2)c(C)o1
InChIInChI=1S/C13H17NO4/c1-7-6-11(8(2)17-7)13(16)18-9(3)12(15)14-10-4-5-10/h6,9-10H,4-5H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyQVYKQBZIWWYWDQ-VIFPVBQESA-N
MW251.28 g/mol
LogP1.72
Rot. Bonds4

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 8860974) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
PubChem CID8860974
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)NC2CC2)c(C)o1
InChIInChI=1S/C13H17NO4/c1-7-6-11(8(2)17-7)13(16)18-9(3)12(15)14-10-4-5-10/h6,9-10H,4-5H2,1-3H3,(H,14,15)/t9-/m0/s1
InChIKeyQVYKQBZIWWYWDQ-VIFPVBQESA-N
XLogP1.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844460
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
[1-(cyclopropylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322475
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17443893
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7487392
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878392
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887835
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861185
bis[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] benzene-1,3-dicarboxylate
CID 9016814
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 47004055
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860962
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (CID 8860974) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)NC2CC2)c(C)o1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is QVYKQBZIWWYWDQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17NO4/c1-7-6-11(8(2)17-7)13(16)18-9(3)12(15)14-10-4-5-10/h6,9-10H,4-5H2,1-3H3,(H,14,15)/t9-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 8860974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).