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

C28H36FNO5 — CID 130184826

IUPACmethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C28H36FNO5/c1-27(33)13-23(26(32)34-2)30(14-27)25(31)21-8-20(19-3-4-19)24(9-22(21)29)35-15-28-10-16-5-17(11-28)7-18(6-16)12-28/h8-9,16-19,23,33H,3-7,10-15H2,1-2H3/t16?,17?,18?,23-,27?,28?/m0/s1
InChIKeyHWEBYIBMUOTNEP-DLSOQIQMSA-N
MW485.60 g/mol
LogP4.44
Rot. Bonds6

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

methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate (PubChem CID 130184826) has the molecular formula C28H36FNO5 and a molecular weight of 485.60 g/mol. Its IUPAC name is methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
PubChem CID130184826
Molecular FormulaC28H36FNO5
Molecular Weight485.60 g/mol
Exact Mass485.26
IUPAC Namemethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C28H36FNO5/c1-27(33)13-23(26(32)34-2)30(14-27)25(31)21-8-20(19-3-4-19)24(9-22(21)29)35-15-28-10-16-5-17(11-28)7-18(6-16)12-28/h8-9,16-19,23,33H,3-7,10-15H2,1-2H3/t16?,17?,18?,23-,27?,28?/m0/s1
InChIKeyHWEBYIBMUOTNEP-DLSOQIQMSA-N
XLogP4.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.44
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-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 118653931
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867
(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]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
CID 118653810
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
(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-methoxy-3-methylpyrrolidine-2-carboxylic acid
CID 118653894
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate (CID 130184826) is methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(C)(O)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-methylpyrrolidine-2-carboxylate?
The InChIKey is HWEBYIBMUOTNEP-DLSOQIQMSA-N. The full InChI is InChI=1S/C28H36FNO5/c1-27(33)13-23(26(32)34-2)30(14-27)25(31)21-8-20(19-3-4-19)24(9-22(21)29)35-15-28-10-16-5-17(11-28)7-18(6-16)12-28/h8-9,16-19,23,33H,3-7,10-15H2,1-2H3/t16?,17?,18?,23-,27?,28?/m0/s1.
What are the key properties of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate?
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate has a molecular weight of 485.60 g/mol, XLogP of 4.44, 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-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 130184826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).