[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate

C18H17NO6 — CID 2627685

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-11(25-18(22)13-3-5-14(20)6-4-13)17(21)19-9-12-2-7-15-16(8-12)24-10-23-15/h2-8,11,20H,9-10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyVLOHVNCYPARGCR-NSHDSACASA-N
MW343.34 g/mol
LogP1.98
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate (PubChem CID 2627685) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
PubChem CID2627685
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO6/c1-11(25-18(22)13-3-5-14(20)6-4-13)17(21)19-9-12-2-7-15-16(8-12)24-10-23-15/h2-8,11,20H,9-10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyVLOHVNCYPARGCR-NSHDSACASA-N
XLogP1.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598468
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4233305
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619161
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate (CID 2627685) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate is C[C@H](OC(=O)c1ccc(O)cc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
The InChIKey is VLOHVNCYPARGCR-NSHDSACASA-N. The full InChI is InChI=1S/C18H17NO6/c1-11(25-18(22)13-3-5-14(20)6-4-13)17(21)19-9-12-2-7-15-16(8-12)24-10-23-15/h2-8,11,20H,9-10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate has a molecular weight of 343.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate is sourced from PubChem (CID 2627685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).