(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F3N2O5 — CID 122063720

IUPAC(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(=O)c1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15F3N2O5/c1-2-13(21)8-3-4-11(12(5-8)20(24)25)19-6-9(14(22)23)10(7-19)15(16,17)18/h3-5,9-10H,2,6-7H2,1H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyXTSPSKYYQYGQBF-NXEZZACHSA-N
MW360.29 g/mol
LogP2.89
Rot. Bonds5

About (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122063720) has the molecular formula C15H15F3N2O5 and a molecular weight of 360.29 g/mol. Its IUPAC name is (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122063720
Molecular FormulaC15H15F3N2O5
Molecular Weight360.29 g/mol
Exact Mass360.09
IUPAC Name(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(=O)c1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15F3N2O5/c1-2-13(21)8-3-4-11(12(5-8)20(24)25)19-6-9(14(22)23)10(7-19)15(16,17)18/h3-5,9-10H,2,6-7H2,1H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyXTSPSKYYQYGQBF-NXEZZACHSA-N
XLogP2.89
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.89
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

1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403
(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950683
(3S,4S)-1-(6-nitro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064068
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641629
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064617
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122063720) is (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCC(=O)c1ccc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XTSPSKYYQYGQBF-NXEZZACHSA-N. The full InChI is InChI=1S/C15H15F3N2O5/c1-2-13(21)8-3-4-11(12(5-8)20(24)25)19-6-9(14(22)23)10(7-19)15(16,17)18/h3-5,9-10H,2,6-7H2,1H3,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.29 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-nitro-4-propanoylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122063720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).