(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid

C28H38FNO4 — CID 138700113

IUPAC(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CC[C@@H](C)[C@H]4C(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C28H38FNO4/c1-16-8-19-9-17(2)13-28(12-16,14-19)15-34-24-11-23(29)22(10-21(24)20-4-5-20)26(31)30-7-6-18(3)25(30)27(32)33/h10-11,16-20,25H,4-9,12-15H2,1-3H3,(H,32,33)/t16?,17?,18-,19?,25+,28?/m1/s1
InChIKeyDJHANFPCQHYLNC-HPZKXDDQSA-N
MW471.61 g/mol
LogP5.87
Rot. Bonds6

About (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid

(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 138700113) has the molecular formula C28H38FNO4 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID138700113
Molecular FormulaC28H38FNO4
Molecular Weight471.61 g/mol
Exact Mass471.28
IUPAC Name(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CC[C@@H](C)[C@H]4C(=O)O)cc3C3CC3)(C1)C2
InChIInChI=1S/C28H38FNO4/c1-16-8-19-9-17(2)13-28(12-16,14-19)15-34-24-11-23(29)22(10-21(24)20-4-5-20)26(31)30-7-6-18(3)25(30)27(32)33/h10-11,16-20,25H,4-9,12-15H2,1-3H3,(H,32,33)/t16?,17?,18-,19?,25+,28?/m1/s1
InChIKeyDJHANFPCQHYLNC-HPZKXDDQSA-N
XLogP5.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(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-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
(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
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
CID 118653894
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699863
1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 138699937
[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
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (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) is (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CC2CC(C)CC(COc3cc(F)c(C(=O)N4CC[C@@H](C)[C@H]4C(=O)O)cc3C3CC3)(C1)C2.
What is the InChIKey of (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DJHANFPCQHYLNC-HPZKXDDQSA-N. The full InChI is InChI=1S/C28H38FNO4/c1-16-8-19-9-17(2)13-28(12-16,14-19)15-34-24-11-23(29)22(10-21(24)20-4-5-20)26(31)30-7-6-18(3)25(30)27(32)33/h10-11,16-20,25H,4-9,12-15H2,1-3H3,(H,32,33)/t16?,17?,18-,19?,25+,28?/m1/s1.
What are the key properties of (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid?
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 471.61 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138700113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).