3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid

C28H36FNO4 — CID 137458173

IUPAC3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C28H36FNO4/c29-24-11-25(34-16-28-12-18-7-19(13-28)9-20(8-18)14-28)22(21-2-3-21)10-23(24)27(33)30-6-5-17(15-30)1-4-26(31)32/h10-11,17-21H,1-9,12-16H2,(H,31,32)
InChIKeyMSTWBPOFMRKVPS-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.63
Rot. Bonds8

About 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid

3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 137458173) has the molecular formula C28H36FNO4 and a molecular weight of 469.60 g/mol. Its IUPAC name is 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid
PubChem CID137458173
Molecular FormulaC28H36FNO4
Molecular Weight469.60 g/mol
Exact Mass469.26
IUPAC Name3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C28H36FNO4/c29-24-11-25(34-16-28-12-18-7-19(13-28)9-20(8-18)14-28)22(21-2-3-21)10-23(24)27(33)30-6-5-17(15-30)1-4-26(31)32/h10-11,17-21H,1-9,12-16H2,(H,31,32)
InChIKeyMSTWBPOFMRKVPS-UHFFFAOYSA-N
XLogP5.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-[(3R)-3-ethenylpyrrolidin-1-yl]methanone
CID 138700159
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 138699943
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidin-2-one
CID 130184715
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone;benzyl formate
CID 144996052
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid (CID 137458173) is 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1.
What is the InChIKey of 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is MSTWBPOFMRKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO4/c29-24-11-25(34-16-28-12-18-7-19(13-28)9-20(8-18)14-28)22(21-2-3-21)10-23(24)27(33)30-6-5-17(15-30)1-4-26(31)32/h10-11,17-21H,1-9,12-16H2,(H,31,32).
What are the key properties of 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 469.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 137458173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).