(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

C19H17F3N2O5 — CID 89229073

IUPAC(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESC=C(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C19H17F3N2O5/c1-10(2)28-18(27)24-9-11(7-14(24)17(25)26)29-15-8-16(19(20,21)22)23-13-6-4-3-5-12(13)15/h3-6,8,11,14H,1,7,9H2,2H3,(H,25,26)/t11-,14+/m1/s1
InChIKeyMNQSOPAQWQUNGJ-RISCZKNCSA-N
MW410.35 g/mol
LogP3.83
Rot. Bonds4

About (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (PubChem CID 89229073) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
PubChem CID89229073
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
SMILESC=C(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O
InChIInChI=1S/C19H17F3N2O5/c1-10(2)28-18(27)24-9-11(7-14(24)17(25)26)29-15-8-16(19(20,21)22)23-13-6-4-3-5-12(13)15/h3-6,8,11,14H,1,7,9H2,2H3,(H,25,26)/t11-,14+/m1/s1
InChIKeyMNQSOPAQWQUNGJ-RISCZKNCSA-N
XLogP3.83
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid (CID 89229073) is (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is C=C(C)OC(=O)N1C[C@H](Oc2cc(C(F)(F)F)nc3ccccc23)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is MNQSOPAQWQUNGJ-RISCZKNCSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-10(2)28-18(27)24-9-11(7-14(24)17(25)26)29-15-8-16(19(20,21)22)23-13-6-4-3-5-12(13)15/h3-6,8,11,14H,1,7,9H2,2H3,(H,25,26)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 410.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 89229073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).