1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate

C18H24N2O7 — CID 9230743

IUPAC1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N[C@H](C)CCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O7/c1-11(2)5-6-12(3)19-16(21)10-27-18(23)14-7-13(17(22)26-4)8-15(9-14)20(24)25/h7-9,11-12H,5-6,10H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyHIDMYIXQYQAUPN-GFCCVEGCSA-N
MW380.40 g/mol
LogP2.48
Rot. Bonds9

About 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 9230743) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID9230743
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N[C@H](C)CCC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H24N2O7/c1-11(2)5-6-12(3)19-16(21)10-27-18(23)14-7-13(17(22)26-4)8-15(9-14)20(24)25/h7-9,11-12H,5-6,10H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyHIDMYIXQYQAUPN-GFCCVEGCSA-N
XLogP2.48
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.48
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'}

Analyze 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate with MolForge

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Related Compounds

[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 9008540
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844147
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate
CID 86846720
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 9230743) is 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)N[C@H](C)CCC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is HIDMYIXQYQAUPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-11(2)5-6-12(3)19-16(21)10-27-18(23)14-7-13(17(22)26-4)8-15(9-14)20(24)25/h7-9,11-12H,5-6,10H2,1-4H3,(H,19,21)/t12-/m1/s1.
What are the key properties of 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 9230743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).