[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate

C22H30FNO4 — CID 123704153

IUPAC[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
SMILESCC1OC(=O)C(N)CCCC(Cc2ccc(F)cc2)C1OC(=O)C1CCCC1
InChIInChI=1S/C22H30FNO4/c1-14-20(28-21(25)16-5-2-3-6-16)17(7-4-8-19(24)22(26)27-14)13-15-9-11-18(23)12-10-15/h9-12,14,16-17,19-20H,2-8,13,24H2,1H3
InChIKeyWKWLNLIJIPFECK-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.53
Rot. Bonds4

About [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate

[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate (PubChem CID 123704153) has the molecular formula C22H30FNO4 and a molecular weight of 391.48 g/mol. Its IUPAC name is [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
PubChem CID123704153
Molecular FormulaC22H30FNO4
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
SMILESCC1OC(=O)C(N)CCCC(Cc2ccc(F)cc2)C1OC(=O)C1CCCC1
InChIInChI=1S/C22H30FNO4/c1-14-20(28-21(25)16-5-2-3-6-16)17(7-4-8-19(24)22(26)27-14)13-15-9-11-18(23)12-10-15/h9-12,14,16-17,19-20H,2-8,13,24H2,1H3
InChIKeyWKWLNLIJIPFECK-UHFFFAOYSA-N
XLogP3.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate?
The IUPAC name of [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate (CID 123704153) is [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate.
What is the SMILES notation for [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate?
The canonical SMILES for [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate is CC1OC(=O)C(N)CCCC(Cc2ccc(F)cc2)C1OC(=O)C1CCCC1.
What is the InChIKey of [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate?
The InChIKey is WKWLNLIJIPFECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO4/c1-14-20(28-21(25)16-5-2-3-6-16)17(7-4-8-19(24)22(26)27-14)13-15-9-11-18(23)12-10-15/h9-12,14,16-17,19-20H,2-8,13,24H2,1H3.
What are the key properties of [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate?
[8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate has a molecular weight of 391.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-amino-4-[(4-fluorophenyl)methyl]-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate is sourced from PubChem (CID 123704153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).