methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid

C16H20F3N3O6 — CID 146361567

IUPACmethyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1CNCCN1c1ccc([N+](=O)[O-])cc1C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O4.C2HF3O2/c1-3-10-9-15-6-7-16(10)13-5-4-11(17(19)20)8-12(13)14(18)21-2;3-2(4,5)1(6)7/h4-5,8,10,15H,3,6-7,9H2,1-2H3;(H,6,7)/t10-;/m1./s1
InChIKeyCDRYBHMQPDSYGY-HNCPQSOCSA-N
MW407.35 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid

methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid (PubChem CID 146361567) has the molecular formula C16H20F3N3O6 and a molecular weight of 407.35 g/mol. Its IUPAC name is methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid
PubChem CID146361567
Molecular FormulaC16H20F3N3O6
Molecular Weight407.35 g/mol
Exact Mass407.13
IUPAC Namemethyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1CNCCN1c1ccc([N+](=O)[O-])cc1C(=O)OC.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O4.C2HF3O2/c1-3-10-9-15-6-7-16(10)13-5-4-11(17(19)20)8-12(13)14(18)21-2;3-2(4,5)1(6)7/h4-5,8,10,15H,3,6-7,9H2,1-2H3;(H,6,7)/t10-;/m1./s1
InChIKeyCDRYBHMQPDSYGY-HNCPQSOCSA-N
XLogP2.20
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

tert-butyl (2S)-1-(2-methoxycarbonyl-4-nitrophenyl)piperazine-2-carboxylate
CID 97305023
2-(2-ethylpiperazin-1-yl)-5-nitrophenol
CID 145202698
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-(2-butylpiperazin-1-yl)benzoate
CID 75088525
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
5-nitro-2-(2-propylpiperidin-1-yl)benzoic acid
CID 83046618
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343145
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate
CID 138857363

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid (CID 146361567) is methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid is CC[C@@H]1CNCCN1c1ccc([N+](=O)[O-])cc1C(=O)OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid?
The InChIKey is CDRYBHMQPDSYGY-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H19N3O4.C2HF3O2/c1-3-10-9-15-6-7-16(10)13-5-4-11(17(19)20)8-12(13)14(18)21-2;3-2(4,5)1(6)7/h4-5,8,10,15H,3,6-7,9H2,1-2H3;(H,6,7)/t10-;/m1./s1.
What are the key properties of methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid?
methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 407.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-ethylpiperazin-1-yl]-5-nitrobenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146361567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).