ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate

C25H38FNO5 — CID 90790888

IUPACethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CC[C@@H](O)CCc1ccc(F)cc1
InChIInChI=1S/C25H38FNO5/c1-2-32-25(30)8-6-4-3-5-7-22-21(23(27-31)17-24(22)29)16-15-20(28)14-11-18-9-12-19(26)13-10-18/h9-10,12-13,20-24,28-29H,2-8,11,14-17H2,1H3/t20-,21+,22+,23?,24-/m0/s1
InChIKeyAWJPGEXCIUAWOE-ZQQLMHMHSA-N
MW451.58 g/mol
LogP4.94
Rot. Bonds15

About ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate

ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate (PubChem CID 90790888) has the molecular formula C25H38FNO5 and a molecular weight of 451.58 g/mol. Its IUPAC name is ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
PubChem CID90790888
Molecular FormulaC25H38FNO5
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Nameethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate
SMILESCCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CC[C@@H](O)CCc1ccc(F)cc1
InChIInChI=1S/C25H38FNO5/c1-2-32-25(30)8-6-4-3-5-7-22-21(23(27-31)17-24(22)29)16-15-20(28)14-11-18-9-12-19(26)13-10-18/h9-10,12-13,20-24,28-29H,2-8,11,14-17H2,1H3/t20-,21+,22+,23?,24-/m0/s1
InChIKeyAWJPGEXCIUAWOE-ZQQLMHMHSA-N
XLogP4.94
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The IUPAC name of ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate (CID 90790888) is ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate.
What is the SMILES notation for ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The canonical SMILES for ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate is CCOC(=O)CCCCCC[C@H]1[C@@H](O)CC(N=O)[C@@H]1CC[C@@H](O)CCc1ccc(F)cc1.
What is the InChIKey of ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
The InChIKey is AWJPGEXCIUAWOE-ZQQLMHMHSA-N. The full InChI is InChI=1S/C25H38FNO5/c1-2-32-25(30)8-6-4-3-5-7-22-21(23(27-31)17-24(22)29)16-15-20(28)14-11-18-9-12-19(26)13-10-18/h9-10,12-13,20-24,28-29H,2-8,11,14-17H2,1H3/t20-,21+,22+,23?,24-/m0/s1.
What are the key properties of ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate?
ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate has a molecular weight of 451.58 g/mol, XLogP of 4.94, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(1R,2R,5S)-2-[(3R)-5-(4-fluorophenyl)-3-hydroxypentyl]-5-hydroxy-3-nitrosocyclopentyl]heptanoate is sourced from PubChem (CID 90790888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).