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

C28H36FNO4 — CID 118653810

IUPACmethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C28H36FNO4/c1-27(26(32)33-2)6-3-7-30(27)25(31)22-11-21(20-4-5-20)24(12-23(22)29)34-16-28-13-17-8-18(14-28)10-19(9-17)15-28/h11-12,17-20H,3-10,13-16H2,1-2H3/t17?,18?,19?,27-,28?/m0/s1
InChIKeyZJANUXAPGNGMFK-LSUHKVBOSA-N
MW469.60 g/mol
LogP5.47
Rot. Bonds6

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

methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 118653810) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
PubChem CID118653810
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Namemethyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(C)CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C28H36FNO4/c1-27(26(32)33-2)6-3-7-30(27)25(31)22-11-21(20-4-5-20)24(12-23(22)29)34-16-28-13-17-8-18(14-28)10-19(9-17)15-28/h11-12,17-20H,3-10,13-16H2,1-2H3/t17?,18?,19?,27-,28?/m0/s1
InChIKeyZJANUXAPGNGMFK-LSUHKVBOSA-N
XLogP5.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 138699771
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[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
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidin-2-one
CID 130184715
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
CID 130184826
(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,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate (CID 118653810) is methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)[C@]1(C)CCCN1C(=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]-2-methylpyrrolidine-2-carboxylate?
The InChIKey is ZJANUXAPGNGMFK-LSUHKVBOSA-N. The full InChI is InChI=1S/C28H36FNO4/c1-27(26(32)33-2)6-3-7-30(27)25(31)22-11-21(20-4-5-20)24(12-23(22)29)34-16-28-13-17-8-18(14-28)10-19(9-17)15-28/h11-12,17-20H,3-10,13-16H2,1-2H3/t17?,18?,19?,27-,28?/m0/s1.
What are the key properties of methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate?
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118653810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).