(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H35FN2O4 — CID 159258324

IUPAC(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C28H35FN2O4/c29-23-17-31(27(28(32)33)22-9-2-4-11-25(22)35-21-14-15-21)18-26(23)34-16-6-5-8-20-13-12-19-7-1-3-10-24(19)30-20/h2,4,9,11-13,21,23,26-27H,1,3,5-8,10,14-18H2,(H,32,33)/t23-,26+,27+/m1/s1
InChIKeyIZKQQWGLXKEZON-NPAAKHOSSA-N
MW482.60 g/mol
LogP4.69
Rot. Bonds11

About (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159258324) has the molecular formula C28H35FN2O4 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID159258324
Molecular FormulaC28H35FN2O4
Molecular Weight482.60 g/mol
Exact Mass482.26
IUPAC Name(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C28H35FN2O4/c29-23-17-31(27(28(32)33)22-9-2-4-11-25(22)35-21-14-15-21)18-26(23)34-16-6-5-8-20-13-12-19-7-1-3-10-24(19)30-20/h2,4,9,11-13,21,23,26-27H,1,3,5-8,10,14-18H2,(H,32,33)/t23-,26+,27+/m1/s1
InChIKeyIZKQQWGLXKEZON-NPAAKHOSSA-N
XLogP4.69
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Related Compounds

US11261186, Example 445
CID 121447246
(2S,4R)-1-(tert-butoxycarbonyl)-4-(phenanthridin-6-yloxy)pyrrolidine-2-carboxylic acid
CID 67296721
3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
CID 10160836
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 23595301
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 58593800
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 58594074
(2S,4R)-1-methyl-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 68249951
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[6-methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 71053290
(2S,4R)-1-prop-1-en-2-yloxycarbonyl-4-[2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-2-carboxylic acid
CID 89229073
4-[6-Methyl-2-(trifluoromethyl)quinolin-4-yl]oxypyrrolidine-1,2-dicarboxylic acid
CID 91547642
(2R,3S,4R,5R)-3-tert-butyl-1-[(1S,3S)-3-methoxycyclohexanecarbonyl]-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857494
(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]oxy]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857718

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159258324) is (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1ccccc1OC1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.
What is the InChIKey of (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is IZKQQWGLXKEZON-NPAAKHOSSA-N. The full InChI is InChI=1S/C28H35FN2O4/c29-23-17-31(27(28(32)33)22-9-2-4-11-25(22)35-21-14-15-21)18-26(23)34-16-6-5-8-20-13-12-19-7-1-3-10-24(19)30-20/h2,4,9,11-13,21,23,26-27H,1,3,5-8,10,14-18H2,(H,32,33)/t23-,26+,27+/m1/s1.
What are the key properties of (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 482.60 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-cyclopropyloxyphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159258324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).