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

C19H18N2O5 — CID 2622405

IUPAC[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C19H18N2O5/c22-18(20-17-10-4-6-13-5-1-2-9-16(13)17)12-26-19(23)14-7-3-8-15(11-14)21(24)25/h1-3,5,7-9,11,17H,4,6,10,12H2,(H,20,22)/t17-/m1/s1
InChIKeyVMARKVSCPNAFHG-QGZVFWFLSA-N
MW354.36 g/mol
LogP2.95
Rot. Bonds5

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

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate (PubChem CID 2622405) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
PubChem CID2622405
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
SMILESO=C(COC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C19H18N2O5/c22-18(20-17-10-4-6-13-5-1-2-9-16(13)17)12-26-19(23)14-7-3-8-15(11-14)21(24)25/h1-3,5,7-9,11,17H,4,6,10,12H2,(H,20,22)/t17-/m1/s1
InChIKeyVMARKVSCPNAFHG-QGZVFWFLSA-N
XLogP2.95
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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-bromobenzoate
CID 2363460
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752033
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-phenoxybenzoate
CID 2511356
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476717
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 6599950
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 2472627
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825843

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate (CID 2622405) is [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate is O=C(COC(=O)c1cccc([N+](=O)[O-])c1)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate?
The InChIKey is VMARKVSCPNAFHG-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-18(20-17-10-4-6-13-5-1-2-9-16(13)17)12-26-19(23)14-7-3-8-15(11-14)21(24)25/h1-3,5,7-9,11,17H,4,6,10,12H2,(H,20,22)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate?
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate has a molecular weight of 354.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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] 3-nitrobenzoate is sourced from PubChem (CID 2622405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).