(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid

C14H18F3N3O6 — CID 155046788

IUPAC(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid
SMILESCCOC(=O)C(CC)(C(=O)O)[C@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C14H18F3N3O6/c1-4-13(11(21)22,12(23)26-5-2)8(7-20(24)25)9-6-10(14(15,16)17)19(3)18-9/h6,8H,4-5,7H2,1-3H3,(H,21,22)/t8-,13?/m1/s1
InChIKeyDEJFUCMQKRLVLQ-UOGPZTOASA-N
MW381.31 g/mol
LogP1.84
Rot. Bonds8

About (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid

(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid (PubChem CID 155046788) has the molecular formula C14H18F3N3O6 and a molecular weight of 381.31 g/mol. Its IUPAC name is (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid.

Molecular Properties

Compound Name(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid
PubChem CID155046788
Molecular FormulaC14H18F3N3O6
Molecular Weight381.31 g/mol
Exact Mass381.11
IUPAC Name(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid
SMILESCCOC(=O)C(CC)(C(=O)O)[C@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C14H18F3N3O6/c1-4-13(11(21)22,12(23)26-5-2)8(7-20(24)25)9-6-10(14(15,16)17)19(3)18-9/h6,8H,4-5,7H2,1-3H3,(H,21,22)/t8-,13?/m1/s1
InChIKeyDEJFUCMQKRLVLQ-UOGPZTOASA-N
XLogP1.84
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid
CID 103974242
ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate
CID 155612910
2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyacetic acid
CID 2801295
diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 102577766
azido-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanol
CID 167136124
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate
CID 155104905
ethyl 3-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxymethyl]-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 156693324
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
ethyl (3S)-3-amino-2,2-difluoro-3-(1-methylpyrrol-2-yl)propanoate;hydrochloride
CID 171250552
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480

Frequently Asked Questions

What is the IUPAC name of (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid?
The IUPAC name of (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid (CID 155046788) is (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid.
What is the SMILES notation for (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid?
The canonical SMILES for (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid is CCOC(=O)C(CC)(C(=O)O)[C@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid?
The InChIKey is DEJFUCMQKRLVLQ-UOGPZTOASA-N. The full InChI is InChI=1S/C14H18F3N3O6/c1-4-13(11(21)22,12(23)26-5-2)8(7-20(24)25)9-6-10(14(15,16)17)19(3)18-9/h6,8H,4-5,7H2,1-3H3,(H,21,22)/t8-,13?/m1/s1.
What are the key properties of (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid?
(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid has a molecular weight of 381.31 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid is sourced from PubChem (CID 155046788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).