[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C18H25N3O5 — CID 11914750

IUPAC[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C18H25N3O5/c1-11-5-4-6-15(12(11)2)20-17(22)10-26-18(23)14-9-13(21(24)25)7-8-16(14)19-3/h7-9,11-12,15,19H,4-6,10H2,1-3H3,(H,20,22)/t11-,12-,15-/m1/s1
InChIKeyCCVWUXCGVFLJND-LALPHHSUSA-N
MW363.41 g/mol
LogP2.73
Rot. Bonds6

About [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 11914750) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID11914750
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C18H25N3O5/c1-11-5-4-6-15(12(11)2)20-17(22)10-26-18(23)14-9-13(21(24)25)7-8-16(14)19-3/h7-9,11-12,15,19H,4-6,10H2,1-3H3,(H,20,22)/t11-,12-,15-/m1/s1
InChIKeyCCVWUXCGVFLJND-LALPHHSUSA-N
XLogP2.73
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate with MolForge

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Related Compounds

[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 11922955
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 11913267
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752033
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-nitrophenoxy)acetamide
CID 11907144
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 11925852
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650684

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 11914750) is [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is CCVWUXCGVFLJND-LALPHHSUSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-11-5-4-6-15(12(11)2)20-17(22)10-26-18(23)14-9-13(21(24)25)7-8-16(14)19-3/h7-9,11-12,15,19H,4-6,10H2,1-3H3,(H,20,22)/t11-,12-,15-/m1/s1.
What are the key properties of [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 363.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 11914750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).