(2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C26H34FNO5 — CID 130192252

IUPAC(2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N3C[C@H](O)C[C@@H]3C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C26H34FNO5/c1-4-26(11-15(2)7-16(3)12-26)14-33-23-10-21(27)20(9-19(23)17-5-6-17)24(30)28-13-18(29)8-22(28)25(31)32/h9-10,16-18,22,29H,2,4-8,11-14H2,1,3H3,(H,31,32)/t16?,18-,22-,26?/m1/s1
InChIKeyRDSKZXSZWAURET-XYLFCPDOSA-N
MW459.56 g/mol
LogP4.51
Rot. Bonds7

About (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 130192252) has the molecular formula C26H34FNO5 and a molecular weight of 459.56 g/mol. Its IUPAC name is (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID130192252
Molecular FormulaC26H34FNO5
Molecular Weight459.56 g/mol
Exact Mass459.24
IUPAC Name(2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESC=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N3C[C@H](O)C[C@@H]3C(=O)O)cc2C2CC2)C1
InChIInChI=1S/C26H34FNO5/c1-4-26(11-15(2)7-16(3)12-26)14-33-23-10-21(27)20(9-19(23)17-5-6-17)24(30)28-13-18(29)8-22(28)25(31)32/h9-10,16-18,22,29H,2,4-8,11-14H2,1,3H3,(H,31,32)/t16?,18-,22-,26?/m1/s1
InChIKeyRDSKZXSZWAURET-XYLFCPDOSA-N
XLogP4.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 130192396
(2S,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 130192239
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,3R)-2-[[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]amino]-3-hydroxybutanoic acid
CID 130192398
1-[5-cyclopropyl-2-fluoro-4-[(3-propylcyclopentyl)methoxy]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 144996205
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
(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
(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
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
(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]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane
CID 161101946
(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 (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 130192252) is (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is C=C1CC(C)CC(CC)(COc2cc(F)c(C(=O)N3C[C@H](O)C[C@@H]3C(=O)O)cc2C2CC2)C1.
What is the InChIKey of (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is RDSKZXSZWAURET-XYLFCPDOSA-N. The full InChI is InChI=1S/C26H34FNO5/c1-4-26(11-15(2)7-16(3)12-26)14-33-23-10-21(27)20(9-19(23)17-5-6-17)24(30)28-13-18(29)8-22(28)25(31)32/h9-10,16-18,22,29H,2,4-8,11-14H2,1,3H3,(H,31,32)/t16?,18-,22-,26?/m1/s1.
What are the key properties of (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 459.56 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[5-cyclopropyl-4-[(1-ethyl-3-methyl-5-methylidenecyclohexyl)methoxy]-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130192252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).