(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

C28H37F2NO4 — CID 118653607

IUPAC(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
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4C[C@H](F)[C@H](C)[C@H]4C(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C28H37F2NO4/c1-15-6-18-7-16(2)11-28(10-15,12-18)14-35-24-9-22(29)21(8-20(24)19-4-5-19)26(32)31-13-23(30)17(3)25(31)27(33)34/h8-9,15-19,23,25H,4-7,10-14H2,1-3H3,(H,33,34)/t15?,16?,17-,18?,23-,25-,28?/m0/s1
InChIKeyVCTGFXPDDJJZFK-IHJHWODDSA-N
MW489.60 g/mol
LogP5.82
Rot. Bonds6

About (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

(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 (PubChem CID 118653607) has the molecular formula C28H37F2NO4 and a molecular weight of 489.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118653607
Molecular FormulaC28H37F2NO4
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name(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
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4C[C@H](F)[C@H](C)[C@H]4C(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C28H37F2NO4/c1-15-6-18-7-16(2)11-28(10-15,12-18)14-35-24-9-22(29)21(8-20(24)19-4-5-19)26(32)31-13-23(30)17(3)25(31)27(33)34/h8-9,15-19,23,25H,4-7,10-14H2,1-3H3,(H,33,34)/t15?,16?,17-,18?,23-,25-,28?/m0/s1
InChIKeyVCTGFXPDDJJZFK-IHJHWODDSA-N
XLogP5.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
(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,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,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
CID 118653894
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
(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
(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
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699943
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 138699937

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4C[C@H](F)[C@H](C)[C@H]4C(=O)O)cc3C3CC3)(C1)C2.
What is the InChIKey of (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?
The InChIKey is VCTGFXPDDJJZFK-IHJHWODDSA-N. The full InChI is InChI=1S/C28H37F2NO4/c1-15-6-18-7-16(2)11-28(10-15,12-18)14-35-24-9-22(29)21(8-20(24)19-4-5-19)26(32)31-13-23(30)17(3)25(31)27(33)34/h8-9,15-19,23,25H,4-7,10-14H2,1-3H3,(H,33,34)/t15?,16?,17-,18?,23-,25-,28?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.60 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118653607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).