[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C21H20N2O7 — CID 8958822

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C21H20N2O7/c1-13-3-5-15(6-4-13)11-22-21(25)14(2)30-20(24)8-7-16-9-18-19(29-12-28-18)10-17(16)23(26)27/h3-10,14H,11-12H2,1-2H3,(H,22,25)/b8-7+/t14-/m1/s1
InChIKeyIPBDNRPBJZFFDD-HSBSLETESA-N
MW412.40 g/mol
LogP2.89
Rot. Bonds7

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8958822) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8958822
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1
InChIInChI=1S/C21H20N2O7/c1-13-3-5-15(6-4-13)11-22-21(25)14(2)30-20(24)8-7-16-9-18-19(29-12-28-18)10-17(16)23(26)27/h3-10,14H,11-12H2,1-2H3,(H,22,25)/b8-7+/t14-/m1/s1
InChIKeyIPBDNRPBJZFFDD-HSBSLETESA-N
XLogP2.89
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716595
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958821
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716591
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
CID 4800655
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716582
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716605
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 55416791

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8958822) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is Cc1ccc(CNC(=O)[C@@H](C)OC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is IPBDNRPBJZFFDD-HSBSLETESA-N. The full InChI is InChI=1S/C21H20N2O7/c1-13-3-5-15(6-4-13)11-22-21(25)14(2)30-20(24)8-7-16-9-18-19(29-12-28-18)10-17(16)23(26)27/h3-10,14H,11-12H2,1-2H3,(H,22,25)/b8-7+/t14-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 412.40 g/mol, XLogP of 2.89, 7 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] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8958822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).