(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

C17H21FO5 — CID 23902970

IUPAC(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccc(F)cc2)[C@H]1CCCO
InChIInChI=1S/C17H21FO5/c1-2-22-17-13(4-3-9-19)14(10-15(23-17)16(20)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,19H,2-4,9H2,1H3,(H,20,21)/t13-,14+,17+/m1/s1
InChIKeyLLEIQVSUDLPCGW-KEYYUXOJSA-N
MW324.35 g/mol
LogP2.66
Rot. Bonds7

About (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23902970) has the molecular formula C17H21FO5 and a molecular weight of 324.35 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23902970
Molecular FormulaC17H21FO5
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccc(F)cc2)[C@H]1CCCO
InChIInChI=1S/C17H21FO5/c1-2-22-17-13(4-3-9-19)14(10-15(23-17)16(20)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,19H,2-4,9H2,1H3,(H,20,21)/t13-,14+,17+/m1/s1
InChIKeyLLEIQVSUDLPCGW-KEYYUXOJSA-N
XLogP2.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 23902856
[(2R,3S,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 23818507
(2S,3R,4R)-N-(cyclopropylmethyl)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902969
(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886
(2S,3R,4R)-2-ethoxy-N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672004
(2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760663
(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789621
(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817258
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671767
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930993
(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818510
[(2R,3S,4S)-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-pyrrolidin-1-ylmethanone
CID 23760636

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23902970) is (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is CCO[C@H]1OC(C(=O)O)=C[C@@H](c2ccc(F)cc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is LLEIQVSUDLPCGW-KEYYUXOJSA-N. The full InChI is InChI=1S/C17H21FO5/c1-2-22-17-13(4-3-9-19)14(10-15(23-17)16(20)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,19H,2-4,9H2,1H3,(H,20,21)/t13-,14+,17+/m1/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 324.35 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23902970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).