[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate

C19H19NO6 — CID 8606682

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO6/c1-3-23-15-7-5-4-6-14(15)19(22)26-12(2)18(21)20-13-8-9-16-17(10-13)25-11-24-16/h4-10,12H,3,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeySRZMHRPRHUHWAW-LBPRGKRZSA-N
MW357.36 g/mol
LogP3.00
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate (PubChem CID 8606682) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
PubChem CID8606682
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO6/c1-3-23-15-7-5-4-6-14(15)19(22)26-12(2)18(21)20-13-8-9-16-17(10-13)25-11-24-16/h4-10,12H,3,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeySRZMHRPRHUHWAW-LBPRGKRZSA-N
XLogP3.00
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-anilinobenzoate
CID 7857692
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 7602707
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639782
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786179
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786181
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23916064
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572567
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919741

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate (CID 8606682) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate?
The InChIKey is SRZMHRPRHUHWAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19NO6/c1-3-23-15-7-5-4-6-14(15)19(22)26-12(2)18(21)20-13-8-9-16-17(10-13)25-11-24-16/h4-10,12H,3,11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate has a molecular weight of 357.36 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate is sourced from PubChem (CID 8606682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).