4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

C25H30ClFN2O5 — CID 163364948

IUPAC4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(F)c3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C25H29FN2O5.ClH/c1-17(18-5-7-19(8-6-18)23(29)30)27-24(31)25(10-13-32-14-11-25)28-12-9-22(16-28)33-21-4-2-3-20(26)15-21;/h2-8,15,17,22H,9-14,16H2,1H3,(H,27,31)(H,29,30);1H/t17-,22+;/m0./s1
InChIKeyLDGKEXOPGNGTPA-OTCZLQCGSA-N
MW492.98 g/mol
LogP3.83
Rot. Bonds7

About 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride

4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (PubChem CID 163364948) has the molecular formula C25H30ClFN2O5 and a molecular weight of 492.98 g/mol. Its IUPAC name is 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
PubChem CID163364948
Molecular FormulaC25H30ClFN2O5
Molecular Weight492.98 g/mol
Exact Mass492.18
IUPAC Name4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
SMILESC[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(F)c3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C25H29FN2O5.ClH/c1-17(18-5-7-19(8-6-18)23(29)30)27-24(31)25(10-13-32-14-11-25)28-12-9-22(16-28)33-21-4-2-3-20(26)15-21;/h2-8,15,17,22H,9-14,16H2,1H3,(H,27,31)(H,29,30);1H/t17-,22+;/m0./s1
InChIKeyLDGKEXOPGNGTPA-OTCZLQCGSA-N
XLogP3.83
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

4-[(1S)-1-[[4-[(3R)-3-(3-methylphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365184
4-[(1S)-1-[[4-[(3R)-3-phenoxypyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163365088
4-[(1S)-1-[[4-[(3R)-3-[3-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride
CID 163364909
methyl 4-[(1S)-1-[[4-[(3R)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoate
CID 163365079
N-[1-(2-chlorophenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 174186354
methyl 4-[(1S)-1-[[1-[(3R)-3-(3-chlorophenoxy)pyrrolidin-1-yl]cyclopropanecarbonyl]amino]ethyl]benzoate
CID 163365021
N-[(1S)-1-pyridin-2-ylethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 163364973
4-[1-[[4-(3-cyclohexyloxyphenyl)oxane-4-carbonyl]amino]ethyl]benzoic acid
CID 174186478
4-[(1S)-1-[methyl-[2-oxo-2-[4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxan-4-yl]ethyl]amino]ethyl]benzamide
CID 163364923
2-[(1S)-1-(4-methylphenyl)ethyl]-4-[(3R)-3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 166047181
4-[(1S)-1-[[5-chloro-2-[3-(3-fluorophenoxy)azetidin-1-yl]pyridine-3-carbonyl]amino]ethyl]benzoic acid;4-[1-[[5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]pyridine-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 161144812
2-[(1S)-1-(2-fluorophenyl)ethyl]-4-[3-[3-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]oxane-4-carboxamide
CID 175239421

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride (CID 163364948) is 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is C[C@H](NC(=O)C1(N2CC[C@@H](Oc3cccc(F)c3)C2)CCOCC1)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
The InChIKey is LDGKEXOPGNGTPA-OTCZLQCGSA-N. The full InChI is InChI=1S/C25H29FN2O5.ClH/c1-17(18-5-7-19(8-6-18)23(29)30)27-24(31)25(10-13-32-14-11-25)28-12-9-22(16-28)33-21-4-2-3-20(26)15-21;/h2-8,15,17,22H,9-14,16H2,1H3,(H,27,31)(H,29,30);1H/t17-,22+;/m0./s1.
What are the key properties of 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride?
4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride has a molecular weight of 492.98 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[4-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]oxane-4-carbonyl]amino]ethyl]benzoic acid;hydrochloride is sourced from PubChem (CID 163364948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).