(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid

C46H80Cl2N2O6 — CID 160731026

IUPAC(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid
SMILESCCCCC1([C@@H](O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1.CCCCC1([C@H](O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/2C23H40ClNO3/c2*1-2-3-14-23(15-9-16-23)21(26)11-8-17-25-18-13-19(24)20(25)10-6-4-5-7-12-22(27)28/h2*4,6,19-21,26H,2-3,5,7-18H2,1H3,(H,27,28)/b2*6-4-/t19-,20+,21+;19-,20+,21-/m11/s1
InChIKeyRUILUFLWKIDXKB-WDXGDKAHSA-N
MW828.06 g/mol
LogP10.74
Rot. Bonds28

About (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid

(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid (PubChem CID 160731026) has the molecular formula C46H80Cl2N2O6 and a molecular weight of 828.06 g/mol. Its IUPAC name is (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid
PubChem CID160731026
Molecular FormulaC46H80Cl2N2O6
Molecular Weight828.06 g/mol
Exact Mass826.54
IUPAC Name(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid
SMILESCCCCC1([C@@H](O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1.CCCCC1([C@H](O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/2C23H40ClNO3/c2*1-2-3-14-23(15-9-16-23)21(26)11-8-17-25-18-13-19(24)20(25)10-6-4-5-7-12-22(27)28/h2*4,6,19-21,26H,2-3,5,7-18H2,1H3,(H,27,28)/b2*6-4-/t19-,20+,21+;19-,20+,21-/m11/s1
InChIKeyRUILUFLWKIDXKB-WDXGDKAHSA-N
XLogP10.74
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.06
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 10172769
(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 142257131
(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid
CID 59659406
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 24811278
7-[1-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybutyl]-3-oxopyrrolidin-2-yl]heptanoic acid
CID 10150673
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
(Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-methoxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70011682
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 11955178
6-[(1R,2S)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopent-3-en-1-yl]hex-5-enoic acid
CID 57322677
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid (CID 160731026) is (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid is CCCCC1([C@@H](O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1.CCCCC1([C@H](O)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1.
What is the InChIKey of (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid?
The InChIKey is RUILUFLWKIDXKB-WDXGDKAHSA-N. The full InChI is InChI=1S/2C23H40ClNO3/c2*1-2-3-14-23(15-9-16-23)21(26)11-8-17-25-18-13-19(24)20(25)10-6-4-5-7-12-22(27)28/h2*4,6,19-21,26H,2-3,5,7-18H2,1H3,(H,27,28)/b2*6-4-/t19-,20+,21+;19-,20+,21-/m11/s1.
What are the key properties of (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid?
(Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid has a molecular weight of 828.06 g/mol, XLogP of 10.74, 28 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2S,3R)-1-[(4R)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid;(Z)-7-[(2S,3R)-1-[(4S)-4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]hept-5-enoic acid is sourced from PubChem (CID 160731026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).