2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid

C26H32FNO4 — CID 138699554

IUPAC2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(C4)C3)cc1F
InChIInChI=1S/C26H32FNO4/c27-22-10-23(32-14-26-11-15-6-17(12-26)18(7-15)13-26)20(16-3-4-16)9-21(22)25(31)28-5-1-2-19(28)8-24(29)30/h9-10,15-19H,1-8,11-14H2,(H,29,30)/t15?,17?,18?,19-,26?/m0/s1
InChIKeyFWQQZTKDMJJXLD-UPGOYMHBSA-N
MW441.54 g/mol
LogP4.99
Rot. Bonds7

About 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 138699554) has the molecular formula C26H32FNO4 and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid
PubChem CID138699554
Molecular FormulaC26H32FNO4
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(C4)C3)cc1F
InChIInChI=1S/C26H32FNO4/c27-22-10-23(32-14-26-11-15-6-17(12-26)18(7-15)13-26)20(16-3-4-16)9-21(22)25(31)28-5-1-2-19(28)8-24(29)30/h9-10,15-19H,1-8,11-14H2,(H,29,30)/t15?,17?,18?,19-,26?/m0/s1
InChIKeyFWQQZTKDMJJXLD-UPGOYMHBSA-N
XLogP4.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
CID 118649084
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
CID 118653894
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138700113

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid (CID 138699554) is 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid is O=C(O)C[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(C2)C(C4)C3)cc1F.
What is the InChIKey of 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is FWQQZTKDMJJXLD-UPGOYMHBSA-N. The full InChI is InChI=1S/C26H32FNO4/c27-22-10-23(32-14-26-11-15-6-17(12-26)18(7-15)13-26)20(16-3-4-16)9-21(22)25(31)28-5-1-2-19(28)8-24(29)30/h9-10,15-19H,1-8,11-14H2,(H,29,30)/t15?,17?,18?,19-,26?/m0/s1.
What are the key properties of 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 441.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 138699554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).