[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

C17H19NO4 — CID 8535095

IUPAC[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C)C(=O)NCc2ccco2)c1
InChIInChI=1S/C17H19NO4/c1-11-6-7-12(2)15(9-11)17(20)22-13(3)16(19)18-10-14-5-4-8-21-14/h4-9,13H,10H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyMDAKOVNKXSSSGG-CYBMUJFWSA-N
MW301.34 g/mol
LogP2.76
Rot. Bonds5

About [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (PubChem CID 8535095) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
PubChem CID8535095
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C)C(=O)NCc2ccco2)c1
InChIInChI=1S/C17H19NO4/c1-11-6-7-12(2)15(9-11)17(20)22-13(3)16(19)18-10-14-5-4-8-21-14/h4-9,13H,10H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyMDAKOVNKXSSSGG-CYBMUJFWSA-N
XLogP2.76
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 46794148
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7377262
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651727
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 29193764
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 7758226
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809499
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881413
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881415

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The IUPAC name of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (CID 8535095) is [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@H](C)C(=O)NCc2ccco2)c1.
What is the InChIKey of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The InChIKey is MDAKOVNKXSSSGG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11-6-7-12(2)15(9-11)17(20)22-13(3)16(19)18-10-14-5-4-8-21-14/h4-9,13H,10H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate has a molecular weight of 301.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 8535095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).