1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid

C27H34FNO4 — CID 118648998

IUPAC1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCC1CC(C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C27H34FNO4/c1-15-4-23(26(31)32)29(13-15)25(30)21-8-20(19-2-3-19)24(9-22(21)28)33-14-27-10-16-5-17(11-27)7-18(6-16)12-27/h8-9,15-19,23H,2-7,10-14H2,1H3,(H,31,32)
InChIKeyPOJJOFIAOXQXCM-UHFFFAOYSA-N
MW455.57 g/mol
LogP5.23
Rot. Bonds6

About 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid

1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 118648998) has the molecular formula C27H34FNO4 and a molecular weight of 455.57 g/mol. Its IUPAC name is 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
PubChem CID118648998
Molecular FormulaC27H34FNO4
Molecular Weight455.57 g/mol
Exact Mass455.25
IUPAC Name1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
SMILESCC1CC(C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1
InChIInChI=1S/C27H34FNO4/c1-15-4-23(26(31)32)29(13-15)25(30)21-8-20(19-2-3-19)24(9-22(21)28)33-14-27-10-16-5-17(11-27)7-18(6-16)12-27/h8-9,15-19,23H,2-7,10-14H2,1H3,(H,31,32)
InChIKeyPOJJOFIAOXQXCM-UHFFFAOYSA-N
XLogP5.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid (CID 118648998) is 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid is CC1CC(C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1.
What is the InChIKey of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is POJJOFIAOXQXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO4/c1-15-4-23(26(31)32)29(13-15)25(30)21-8-20(19-2-3-19)24(9-22(21)28)33-14-27-10-16-5-17(11-27)7-18(6-16)12-27/h8-9,15-19,23H,2-7,10-14H2,1H3,(H,31,32).
What are the key properties of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid?
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 455.57 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118648998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).