2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C22H32FNO7 — CID 145213279

IUPAC2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCNC(O)CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12.O=C(O)OCCF
InChIInChI=1S/C19H27NO4.C3H5FO3/c1-20-18(21)8-7-12-5-6-14-10-16-13(9-15(12)14)3-2-4-17(16)24-11-19(22)23;4-1-2-7-3(5)6/h2-4,12,14-15,18,20-21H,5-11H2,1H3,(H,22,23);1-2H2,(H,5,6)
InChIKeyQOFZKUKQYSNTLX-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.86
Rot. Bonds9

About 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 145213279) has the molecular formula C22H32FNO7 and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID145213279
Molecular FormulaC22H32FNO7
Molecular Weight441.50 g/mol
Exact Mass441.22
IUPAC Name2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCNC(O)CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12.O=C(O)OCCF
InChIInChI=1S/C19H27NO4.C3H5FO3/c1-20-18(21)8-7-12-5-6-14-10-16-13(9-15(12)14)3-2-4-17(16)24-11-19(22)23;4-1-2-7-3(5)6/h2-4,12,14-15,18,20-21H,5-11H2,1H3,(H,22,23);1-2H2,(H,5,6)
InChIKeyQOFZKUKQYSNTLX-UHFFFAOYSA-N
XLogP2.86
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[2-[2-[[1-(3-hydroxybutyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxyethoxy]acetic acid
CID 145213180
2-[[(1R,3aR,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156644886
2-[[(1R,9aR)-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530157
2-[[(1R,3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 134293815
2-[[1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;methanol
CID 144642167
2-[[(2R)-1-[3-hydroxy-3-(methylamino)propyl]-2-(2-methoxyacetyl)oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 145213110
2-[[(1R,3aR,9aR)-1-[(3R)-3-(cyclohexanecarbonyloxy)-4,6-dimethylheptyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 166717026
2-[[(2R,9aS)-2-hydroxy-1-[(3R)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 163564422
benzyl 3-[[(3aR,9aR)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2-oxopropanoate
CID 155445021
2-[[1-[3-[[1-(2-aminoethylamino)-2-methyl-1-oxopropan-2-yl]-methylcarbamoyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 144530150
2-methylpropyl 2-[(1-octyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl)oxy]acetate
CID 155132351
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[3-[(2R)-2-hydroxypropanoyl]oxypropyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 138487180

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 145213279) is 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CNC(O)CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12.O=C(O)OCCF.
What is the InChIKey of 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is QOFZKUKQYSNTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4.C3H5FO3/c1-20-18(21)8-7-12-5-6-14-10-16-13(9-15(12)14)3-2-4-17(16)24-11-19(22)23;4-1-2-7-3(5)6/h2-4,12,14-15,18,20-21H,5-11H2,1H3,(H,22,23);1-2H2,(H,5,6).
What are the key properties of 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 441.50 g/mol, XLogP of 2.86, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl hydrogen carbonate;2-[[1-[3-hydroxy-3-(methylamino)propyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 145213279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).