1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid

C27H34FNO5 — CID 118648829

IUPAC1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1C(=O)O
InChIInChI=1S/C27H34FNO5/c1-33-22-4-5-29(24(22)26(31)32)25(30)20-9-19(18-2-3-18)23(10-21(20)28)34-14-27-11-15-6-16(12-27)8-17(7-15)13-27/h9-10,15-18,22,24H,2-8,11-14H2,1H3,(H,31,32)
InChIKeyCBJMOITTXVBMHW-UHFFFAOYSA-N
MW471.57 g/mol
LogP4.61
Rot. Bonds7

About 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid

1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid (PubChem CID 118648829) has the molecular formula C27H34FNO5 and a molecular weight of 471.57 g/mol. Its IUPAC name is 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
PubChem CID118648829
Molecular FormulaC27H34FNO5
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1C(=O)O
InChIInChI=1S/C27H34FNO5/c1-33-22-4-5-29(24(22)26(31)32)25(30)20-9-19(18-2-3-18)23(10-21(20)28)34-14-27-11-15-6-16(12-27)8-17(7-15)13-27/h9-10,15-18,22,24H,2-8,11-14H2,1H3,(H,31,32)
InChIKeyCBJMOITTXVBMHW-UHFFFAOYSA-N
XLogP4.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid (CID 118648829) is 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid is COC1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C1C(=O)O.
What is the InChIKey of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is CBJMOITTXVBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO5/c1-33-22-4-5-29(24(22)26(31)32)25(30)20-9-19(18-2-3-18)23(10-21(20)28)34-14-27-11-15-6-16(12-27)8-17(7-15)13-27/h9-10,15-18,22,24H,2-8,11-14H2,1H3,(H,31,32).
What are the key properties of 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid?
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 471.57 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118648829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).