methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate

C28H33F4NO5 — CID 118653931

IUPACmethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)(C(F)(F)F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C28H33F4NO5/c1-37-25(35)22-12-27(36,28(30,31)32)13-33(22)24(34)20-7-19(18-2-3-18)23(8-21(20)29)38-14-26-9-15-4-16(10-26)6-17(5-15)11-26/h7-8,15-18,22,36H,2-6,9-14H2,1H3/t15?,16?,17?,22-,26?,27?/m0/s1
InChIKeyZGHCEIKEVANIST-DCKFPYDASA-N
MW539.57 g/mol
LogP4.98
Rot. Bonds6

About methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 118653931) has the molecular formula C28H33F4NO5 and a molecular weight of 539.57 g/mol. Its IUPAC name is methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID118653931
Molecular FormulaC28H33F4NO5
Molecular Weight539.57 g/mol
Exact Mass539.23
IUPAC Namemethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(O)(C(F)(F)F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C28H33F4NO5/c1-37-25(35)22-12-27(36,28(30,31)32)13-33(22)24(34)20-7-19(18-2-3-18)23(8-21(20)29)38-14-26-9-15-4-16(10-26)6-17(5-15)11-26/h7-8,15-18,22,36H,2-6,9-14H2,1H3/t15?,16?,17?,22-,26?,27?/m0/s1
InChIKeyZGHCEIKEVANIST-DCKFPYDASA-N
XLogP4.98
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
CID 130184826
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
[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
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
[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
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
CID 118653894

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 118653931) is methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(O)(C(F)(F)F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is ZGHCEIKEVANIST-DCKFPYDASA-N. The full InChI is InChI=1S/C28H33F4NO5/c1-37-25(35)22-12-27(36,28(30,31)32)13-33(22)24(34)20-7-19(18-2-3-18)23(8-21(20)29)38-14-26-9-15-4-16(10-26)6-17(5-15)11-26/h7-8,15-18,22,36H,2-6,9-14H2,1H3/t15?,16?,17?,22-,26?,27?/m0/s1.
What are the key properties of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 539.57 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 118653931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).