(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid

C25H30FNO4 — CID 138699790

IUPAC(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CC2=CCC(COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)(C2)C1
InChIInChI=1S/C25H30FNO4/c1-15-9-16-6-7-25(12-15,13-16)14-31-22-11-20(26)19(10-18(22)17-4-5-17)23(28)27-8-2-3-21(27)24(29)30/h6,10-11,15,17,21H,2-5,7-9,12-14H2,1H3,(H,29,30)/t15?,21-,25?/m0/s1
InChIKeyYCRJYYOVQDMTEB-HTRPDDGJSA-N
MW427.52 g/mol
LogP4.91
Rot. Bonds6

About (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 138699790) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID138699790
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCC1CC2=CCC(COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)(C2)C1
InChIInChI=1S/C25H30FNO4/c1-15-9-16-6-7-25(12-15,13-16)14-31-22-11-20(26)19(10-18(22)17-4-5-17)23(28)27-8-2-3-21(27)24(29)30/h6,10-11,15,17,21H,2-5,7-9,12-14H2,1H3,(H,29,30)/t15?,21-,25?/m0/s1
InChIKeyYCRJYYOVQDMTEB-HTRPDDGJSA-N
XLogP4.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 130192487
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 118653560
(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184706
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(1,5,7-trifluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 138699680
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,3S)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138699490
(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
(2S,3R,4R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 118653607
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 138699881

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid (CID 138699790) is (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is CC1CC2=CCC(COc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3C3CC3)(C2)C1.
What is the InChIKey of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YCRJYYOVQDMTEB-HTRPDDGJSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-15-9-16-6-7-25(12-15,13-16)14-31-22-11-20(26)19(10-18(22)17-4-5-17)23(28)27-8-2-3-21(27)24(29)30/h6,10-11,15,17,21H,2-5,7-9,12-14H2,1H3,(H,29,30)/t15?,21-,25?/m0/s1.
What are the key properties of (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 427.52 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138699790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).