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

C24H34N4O4 — CID 54527128

IUPAC7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
SMILES[N-]=[N+]=Nc1ccc(CO[C@H]2C[C@@H](O)[C@H](N3CCCCC3)[C@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C24H34N4O4/c25-27-26-19-12-10-18(11-13-19)17-32-22-16-21(29)24(28-14-6-3-7-15-28)20(22)8-4-1-2-5-9-23(30)31/h1,4,10-13,20-22,24,29H,2-3,5-9,14-17H2,(H,30,31)/t20-,21+,22-,24+/m0/s1
InChIKeyYTXKCXPVEHQULZ-HYVLGVRCSA-N
MW442.56 g/mol
LogP4.95
Rot. Bonds11

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

7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid (PubChem CID 54527128) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
PubChem CID54527128
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
SMILES[N-]=[N+]=Nc1ccc(CO[C@H]2C[C@@H](O)[C@H](N3CCCCC3)[C@H]2CC=CCCCC(=O)O)cc1
InChIInChI=1S/C24H34N4O4/c25-27-26-19-12-10-18(11-13-19)17-32-22-16-21(29)24(28-14-6-3-7-15-28)20(22)8-4-1-2-5-9-23(30)31/h1,4,10-13,20-22,24,29H,2-3,5-9,14-17H2,(H,30,31)/t20-,21+,22-,24+/m0/s1
InChIKeyYTXKCXPVEHQULZ-HYVLGVRCSA-N
XLogP4.95
TPSA118.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-5-[(4-benzylphenyl)methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 12941384
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-5-[(4-phenylphenyl)methoxy]-2-thiomorpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 70533285
7-[(1R,2R,3R,5S)-5-[[4-(dimethylsulfamoyl)phenyl]methoxy]-3-hydroxy-2-morpholin-4-ylcyclopentyl]hept-5-enoic acid
CID 57072343
7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70377962
(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70374496
(Z)-7-[(1S,2S,5R)-5-[(4-aminophenyl)methoxy]-3-oxo-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid
CID 70507196
methyl 7-[(1R,2R,3R,5S)-3-hydroxy-2-morpholin-4-yl-5-[[4-(2-phenylethyl)phenyl]methoxy]cyclopentyl]hept-5-enoate
CID 54220789
(1S,2S,3S,4R)-4-[[4-(4-methoxyphenyl)phenyl]methoxy]-3-[(E)-3-methoxyprop-2-enyl]-2-piperidin-1-ylcyclopentan-1-ol
CID 70468208
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
(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-[methyl(5-phenylpentyl)amino]-5-phenylmethoxycyclopentyl]hept-5-enoic acid
CID 70510147

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid (CID 54527128) is 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid is [N-]=[N+]=Nc1ccc(CO[C@H]2C[C@@H](O)[C@H](N3CCCCC3)[C@H]2CC=CCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
The InChIKey is YTXKCXPVEHQULZ-HYVLGVRCSA-N. The full InChI is InChI=1S/C24H34N4O4/c25-27-26-19-12-10-18(11-13-19)17-32-22-16-21(29)24(28-14-6-3-7-15-28)20(22)8-4-1-2-5-9-23(30)31/h1,4,10-13,20-22,24,29H,2-3,5-9,14-17H2,(H,30,31)/t20-,21+,22-,24+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-5-[(4-azidophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54527128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).