[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

C19H18N2O7 — CID 7569452

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7/c1-11-4-3-5-14(18(11)21(24)25)19(23)26-9-17(22)20-12(2)13-6-7-15-16(8-13)28-10-27-15/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyFPXIKWZTZPLDDM-LBPRGKRZSA-N
MW386.36 g/mol
LogP2.67
Rot. Bonds6

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 7569452) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID7569452
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O7/c1-11-4-3-5-14(18(11)21(24)25)19(23)26-9-17(22)20-12(2)13-6-7-15-16(8-13)28-10-27-15/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyFPXIKWZTZPLDDM-LBPRGKRZSA-N
XLogP2.67
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.67
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

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234170
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684953
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7234172
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529665
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 7569452) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1[N+](=O)[O-].
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is FPXIKWZTZPLDDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-11-4-3-5-14(18(11)21(24)25)19(23)26-9-17(22)20-12(2)13-6-7-15-16(8-13)28-10-27-15/h3-8,12H,9-10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 386.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7569452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).