[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

C21H18N2O6 — CID 2631346

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O6/c1-12(20(25)22-10-13-6-7-17-18(8-13)28-11-27-17)29-21(26)15-9-19(24)23-16-5-3-2-4-14(15)16/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyRXUQCKFMKGHQPR-LBPRGKRZSA-N
MW394.38 g/mol
LogP2.12
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 2631346) has the molecular formula C21H18N2O6 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID2631346
Molecular FormulaC21H18N2O6
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O6/c1-12(20(25)22-10-13-6-7-17-18(8-13)28-11-27-17)29-21(26)15-9-19(24)23-16-5-3-2-4-14(15)16/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24)/t12-/m0/s1
InChIKeyRXUQCKFMKGHQPR-LBPRGKRZSA-N
XLogP2.12
TPSA106.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate with MolForge

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 17409936
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789505
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785531
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498411
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 9114355
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (CID 2631346) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is RXUQCKFMKGHQPR-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N2O6/c1-12(20(25)22-10-13-6-7-17-18(8-13)28-11-27-17)29-21(26)15-9-19(24)23-16-5-3-2-4-14(15)16/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 394.38 g/mol, XLogP of 2.12, 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] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 2631346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).