(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid

C24H36BNO6 — CID 70374496

IUPAC(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(B(O)O)cc1
InChIInChI=1S/C24H36BNO6/c27-21-16-22(32-17-18-10-12-19(13-11-18)25(30)31)20(8-4-1-2-5-9-23(28)29)24(21)26-14-6-3-7-15-26/h1-2,10-13,20-22,24,27,30-31H,3-9,14-17H2,(H,28,29)/b2-1-/t20-,21-,22-,24+/m0/s1
InChIKeyIFADFSXAYOOMQG-NJHHWIOXSA-N
MW445.37 g/mol
LogP1.69
Rot. Bonds11

About (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid

(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid (PubChem CID 70374496) has the molecular formula C24H36BNO6 and a molecular weight of 445.37 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
PubChem CID70374496
Molecular FormulaC24H36BNO6
Molecular Weight445.37 g/mol
Exact Mass445.26
IUPAC Name(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESO=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(B(O)O)cc1
InChIInChI=1S/C24H36BNO6/c27-21-16-22(32-17-18-10-12-19(13-11-18)25(30)31)20(8-4-1-2-5-9-23(28)29)24(21)26-14-6-3-7-15-26/h1-2,10-13,20-22,24,27,30-31H,3-9,14-17H2,(H,28,29)/b2-1-/t20-,21-,22-,24+/m0/s1
InChIKeyIFADFSXAYOOMQG-NJHHWIOXSA-N
XLogP1.69
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70377962
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70548536
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-4-enoic acid
CID 70535341
7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 54527128
(E)-7-[2-(naphthalen-2-ylmethoxy)-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 13393888
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255
[2-(dimethylamino)-2-oxoethyl] (Z)-7-[(1R,2R,3S,5S)-3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoate
CID 70486903
methylsulfanylmethyl (E)-7-[(2R,3S,5S)-3-hydroxy-5-[[4-(4-methylphenyl)phenyl]methoxy]-2-morpholin-4-ylcyclopentyl]hept-4-enoate
CID 70503437
(E)-7-[5-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 12786406
3-[(1S,2S,3S,5R)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-thiomorpholin-4-ylcyclopentyl]propanal
CID 22821126
7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 54123135

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid (CID 70374496) is (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid is O=C(O)CC/C=C\CC[C@@H]1[C@@H](N2CCCCC2)[C@@H](O)C[C@@H]1OCc1ccc(B(O)O)cc1.
What is the InChIKey of (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The InChIKey is IFADFSXAYOOMQG-NJHHWIOXSA-N. The full InChI is InChI=1S/C24H36BNO6/c27-21-16-22(32-17-18-10-12-19(13-11-18)25(30)31)20(8-4-1-2-5-9-23(28)29)24(21)26-14-6-3-7-15-26/h1-2,10-13,20-22,24,27,30-31H,3-9,14-17H2,(H,28,29)/b2-1-/t20-,21-,22-,24+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid has a molecular weight of 445.37 g/mol, XLogP of 1.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70374496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).