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

C19H24N2O7 — CID 11915725

IUPAC3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O7/c1-11-5-4-6-16(12(11)2)20-17(22)10-28-19(24)14-7-13(18(23)27-3)8-15(9-14)21(25)26/h7-9,11-12,16H,4-6,10H2,1-3H3,(H,20,22)/t11-,12+,16-/m0/s1
InChIKeyDLIVRYSGLNXVPP-OZVIIMIRSA-N
MW392.41 g/mol
LogP2.48
Rot. Bonds6

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

3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 11915725) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID11915725
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H24N2O7/c1-11-5-4-6-16(12(11)2)20-17(22)10-28-19(24)14-7-13(18(23)27-3)8-15(9-14)21(25)26/h7-9,11-12,16H,4-6,10H2,1-3H3,(H,20,22)/t11-,12+,16-/m0/s1
InChIKeyDLIVRYSGLNXVPP-OZVIIMIRSA-N
XLogP2.48
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
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 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 11914750
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 7925535
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 11913267
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 11900625
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-methylbenzoate
CID 3324538

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate (CID 11915725) is 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is DLIVRYSGLNXVPP-OZVIIMIRSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-11-5-4-6-16(12(11)2)20-17(22)10-28-19(24)14-7-13(18(23)27-3)8-15(9-14)21(25)26/h7-9,11-12,16H,4-6,10H2,1-3H3,(H,20,22)/t11-,12+,16-/m0/s1.
What are the key properties of 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 392.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 11915725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).