[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate

C18H17NO5 — CID 2562951

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO5/c1-11-4-3-5-13(8-11)18(21)24-12(2)17(20)19-14-6-7-15-16(9-14)23-10-22-15/h3-9,12H,10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyNDHVAGDFDPADOZ-GFCCVEGCSA-N
MW327.34 g/mol
LogP2.91
Rot. Bonds4

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate (PubChem CID 2562951) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
PubChem CID2562951
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
SMILESCc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C18H17NO5/c1-11-4-3-5-13(8-11)18(21)24-12(2)17(20)19-14-6-7-15-16(9-14)23-10-22-15/h3-9,12H,10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyNDHVAGDFDPADOZ-GFCCVEGCSA-N
XLogP2.91
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23860226
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986010
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363829
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate (CID 2562951) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate is Cc1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
The InChIKey is NDHVAGDFDPADOZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-4-3-5-13(8-11)18(21)24-12(2)17(20)19-14-6-7-15-16(9-14)23-10-22-15/h3-9,12H,10H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate has a molecular weight of 327.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate is sourced from PubChem (CID 2562951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).