4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid

C22H24FNO6 — CID 110147493

IUPAC4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1CCC[C@@H](Oc2cccc(F)c2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H24FNO6/c23-15-8-4-11-18(22(15)29-14-6-2-1-3-7-14)30-17-10-5-9-16(21(17)28)24-19(25)12-13-20(26)27/h1-4,6-8,11,16-17,21,28H,5,9-10,12-13H2,(H,24,25)(H,26,27)/t16-,17-,21-/m1/s1
InChIKeyMGLFFUZTCCTYPU-CBGDNZLLSA-N
MW417.43 g/mol
LogP3.26
Rot. Bonds8

About 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid

4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 110147493) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
PubChem CID110147493
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1CCC[C@@H](Oc2cccc(F)c2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H24FNO6/c23-15-8-4-11-18(22(15)29-14-6-2-1-3-7-14)30-17-10-5-9-16(21(17)28)24-19(25)12-13-20(26)27/h1-4,6-8,11,16-17,21,28H,5,9-10,12-13H2,(H,24,25)(H,26,27)/t16-,17-,21-/m1/s1
InChIKeyMGLFFUZTCCTYPU-CBGDNZLLSA-N
XLogP3.26
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid
CID 110147492
5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid
CID 110157077
2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid
CID 110147497
N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-2-phenoxyacetamide
CID 110164138
4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid
CID 2913415
2-fluoro-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]benzamide
CID 110125479
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]acetamide
CID 110126070
2-(2-fluorophenoxy)-N-(2-hydroxycyclohexyl)acetamide
CID 62360872
2-(2-chlorophenoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110125549
N-[4-oxo-4-[(2-phenoxycyclopentyl)amino]butyl]cyclopropanecarboxamide
CID 71931515
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896713
tert-butyl N-[(1R,2R)-2-(2-bromo-3-fluorophenoxy)cyclopentyl]carbamate
CID 166147781

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid (CID 110147493) is 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H]1CCC[C@@H](Oc2cccc(F)c2Oc2ccccc2)[C@@H]1O.
What is the InChIKey of 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is MGLFFUZTCCTYPU-CBGDNZLLSA-N. The full InChI is InChI=1S/C22H24FNO6/c23-15-8-4-11-18(22(15)29-14-6-2-1-3-7-14)30-17-10-5-9-16(21(17)28)24-19(25)12-13-20(26)27/h1-4,6-8,11,16-17,21,28H,5,9-10,12-13H2,(H,24,25)(H,26,27)/t16-,17-,21-/m1/s1.
What are the key properties of 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid?
4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 417.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110147493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).