methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate

C27H32FNO4 — CID 118648878

IUPACmethyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate
SMILESCOC(=O)C1=CCC(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)N1
InChIInChI=1S/C27H32FNO4/c1-32-26(31)23-5-4-22(29-23)25(30)20-9-19(18-2-3-18)24(10-21(20)28)33-14-27-11-15-6-16(12-27)8-17(7-15)13-27/h5,9-10,15-18,22,29H,2-4,6-8,11-14H2,1H3
InChIKeyIDEKDONUFLBNLN-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.90
Rot. Bonds7

About methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate

methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate (PubChem CID 118648878) has the molecular formula C27H32FNO4 and a molecular weight of 453.55 g/mol. Its IUPAC name is methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate
PubChem CID118648878
Molecular FormulaC27H32FNO4
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Namemethyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate
SMILESCOC(=O)C1=CCC(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)N1
InChIInChI=1S/C27H32FNO4/c1-32-26(31)23-5-4-22(29-23)25(30)20-9-19(18-2-3-18)24(10-21(20)28)33-14-27-11-15-6-16(12-27)8-17(7-15)13-27/h5,9-10,15-18,22,29H,2-4,6-8,11-14H2,1H3
InChIKeyIDEKDONUFLBNLN-UHFFFAOYSA-N
XLogP4.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate?
The IUPAC name of methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate (CID 118648878) is methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate is COC(=O)C1=CCC(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)N1.
What is the InChIKey of methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate?
The InChIKey is IDEKDONUFLBNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO4/c1-32-26(31)23-5-4-22(29-23)25(30)20-9-19(18-2-3-18)24(10-21(20)28)33-14-27-11-15-6-16(12-27)8-17(7-15)13-27/h5,9-10,15-18,22,29H,2-4,6-8,11-14H2,1H3.
What are the key properties of methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate?
methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate is sourced from PubChem (CID 118648878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).