(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F3N2O7 — CID 120950899

IUPAC(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O7/c1-26-12-4-8(2-3-11(12)20(24)25)27-7-13(21)19-5-9(14(22)23)10(6-19)15(16,17)18/h2-4,9-10H,5-7H2,1H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyUVOAKBOPIJYVPU-NXEZZACHSA-N
MW392.29 g/mol
LogP1.70
Rot. Bonds6

About (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950899) has the molecular formula C15H15F3N2O7 and a molecular weight of 392.29 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950899
Molecular FormulaC15H15F3N2O7
Molecular Weight392.29 g/mol
Exact Mass392.08
IUPAC Name(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cc(OCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O7/c1-26-12-4-8(2-3-11(12)20(24)25)27-7-13(21)19-5-9(14(22)23)10(6-19)15(16,17)18/h2-4,9-10H,5-7H2,1H3,(H,22,23)/t9-,10-/m1/s1
InChIKeyUVOAKBOPIJYVPU-NXEZZACHSA-N
XLogP1.70
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxy-4-nitrophenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577792
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
CID 119622892
(3aS,7aS)-2-[2-(3-methoxy-4-nitrophenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627345
(3S,4S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951369
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
(3S,4S)-1-[2-(2-ethylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951270
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516
cis-(1R,3S)-3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677851
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
CID 119187912
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950899) is (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COc1cc(OCC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UVOAKBOPIJYVPU-NXEZZACHSA-N. The full InChI is InChI=1S/C15H15F3N2O7/c1-26-12-4-8(2-3-11(12)20(24)25)27-7-13(21)19-5-9(14(22)23)10(6-19)15(16,17)18/h2-4,9-10H,5-7H2,1H3,(H,22,23)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 392.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-methoxy-4-nitrophenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).