[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate

C20H21N3O5 — CID 7752033

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H21N3O5/c1-21-17-10-9-14(23(26)27)11-16(17)20(25)28-12-19(24)22-18-8-4-6-13-5-2-3-7-15(13)18/h2-3,5,7,9-11,18,21H,4,6,8,12H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyAKHUONFWKHGLKH-GOSISDBHSA-N
MW383.40 g/mol
LogP2.99
Rot. Bonds6

About [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752033) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752033
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H21N3O5/c1-21-17-10-9-14(23(26)27)11-16(17)20(25)28-12-19(24)22-18-8-4-6-13-5-2-3-7-15(13)18/h2-3,5,7,9-11,18,21H,4,6,8,12H2,1H3,(H,22,24)/t18-/m1/s1
InChIKeyAKHUONFWKHGLKH-GOSISDBHSA-N
XLogP2.99
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.99
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-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate with MolForge

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Related Compounds

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-methyl-5-nitrobenzoate
CID 60596516
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193989
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-nitrofuran-2-carboxylate
CID 3291281
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486625
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891387
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 51454589
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2636087
2-(dimethylamino)-5-nitro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550783
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 23735052

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752033) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is AKHUONFWKHGLKH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-21-17-10-9-14(23(26)27)11-16(17)20(25)28-12-19(24)22-18-8-4-6-13-5-2-3-7-15(13)18/h2-3,5,7,9-11,18,21H,4,6,8,12H2,1H3,(H,22,24)/t18-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).