[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C20H20N2O7 — CID 8940105

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C20H20N2O7/c1-12-3-5-14(6-4-12)11-21-19(23)13(2)29-20(24)15-9-17-18(28-8-7-27-17)10-16(15)22(25)26/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyCJQXEQRDNIQFQQ-CYBMUJFWSA-N
MW400.39 g/mol
LogP2.54
Rot. Bonds6

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8940105) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8940105
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C20H20N2O7/c1-12-3-5-14(6-4-12)11-21-19(23)13(2)29-20(24)15-9-17-18(28-8-7-27-17)10-16(15)22(25)26/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyCJQXEQRDNIQFQQ-CYBMUJFWSA-N
XLogP2.54
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl)methyl 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523324
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958822
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224
[1-[5-(acetamidomethyl)thiophen-2-yl]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55448403
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940039
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26819815

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8940105) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is CJQXEQRDNIQFQQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-12-3-5-14(6-4-12)11-21-19(23)13(2)29-20(24)15-9-17-18(28-8-7-27-17)10-16(15)22(25)26/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8940105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).