[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C19H26N2O7 — CID 8625952

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C19H26N2O7/c1-4-27-17-12-15(21(24)25)14(11-16(17)26-3)19(23)28-13(2)18(22)20-9-7-5-6-8-10-20/h11-13H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyNQQBQAMMIYXRAY-CYBMUJFWSA-N
MW394.42 g/mol
LogP2.95
Rot. Bonds7

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 8625952) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID8625952
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C19H26N2O7/c1-4-27-17-12-15(21(24)25)14(11-16(17)26-3)19(23)28-13(2)18(22)20-9-7-5-6-8-10-20/h11-13H,4-10H2,1-3H3/t13-/m1/s1
InChIKeyNQQBQAMMIYXRAY-CYBMUJFWSA-N
XLogP2.95
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(1S)-1-cyanoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125063
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625879
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940151
(3S)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-3-carboxylic acid
CID 119113717
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 55424793
methyl 5-[2-(4-ethoxy-5-methoxy-2-nitrobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46683510
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 8625952) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1OC.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is NQQBQAMMIYXRAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-4-27-17-12-15(21(24)25)14(11-16(17)26-3)19(23)28-13(2)18(22)20-9-7-5-6-8-10-20/h11-13H,4-10H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 394.42 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8625952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).