(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid

C23H40ClNO2 — CID 142257131

IUPAC(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid
SMILESCCCC1([C@H](C)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C23H40ClNO2/c1-3-14-23(15-9-16-23)19(2)10-8-17-25-18-13-20(24)21(25)11-6-4-5-7-12-22(26)27/h4,6,19-21H,3,5,7-18H2,1-2H3,(H,26,27)/b6-4-/t19-,20-,21+/m1/s1
InChIKeyWGYZFAHLQYWNCK-DIWIJMCBSA-N
MW398.03 g/mol
LogP6.26
Rot. Bonds13

About (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid

(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid (PubChem CID 142257131) has the molecular formula C23H40ClNO2 and a molecular weight of 398.03 g/mol. Its IUPAC name is (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid
PubChem CID142257131
Molecular FormulaC23H40ClNO2
Molecular Weight398.03 g/mol
Exact Mass397.27
IUPAC Name(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid
SMILESCCCC1([C@H](C)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIInChI=1S/C23H40ClNO2/c1-3-14-23(15-9-16-23)19(2)10-8-17-25-18-13-20(24)21(25)11-6-4-5-7-12-22(26)27/h4,6,19-21H,3,5,7-18H2,1-2H3,(H,26,27)/b6-4-/t19-,20-,21+/m1/s1
InChIKeyWGYZFAHLQYWNCK-DIWIJMCBSA-N
XLogP6.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.03
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

(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
(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-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid
CID 59659406
methyl (Z)-7-[(2R,3R)-1-[4-[tert-butyl(dimethyl)silyl]oxy-4-[1-(cyclopropylmethyl)cyclobutyl]butyl]-3-chloropyrrolidin-2-yl]hept-5-enoate
CID 66993378
(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
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 11955178
(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 24811278
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
7-[3-chloro-2-(4-heptan-2-ylphenyl)cyclopentyl]hept-5-enoic acid
CID 91224333
(5E,9E)-15-methylhexadeca-5,9-dienoic acid
CID 20847618
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257
8-methylnon-5-enoic acid
CID 73188771

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid (CID 142257131) is (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid is CCCC1([C@H](C)CCCN2CC[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)CCC1.
What is the InChIKey of (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid?
The InChIKey is WGYZFAHLQYWNCK-DIWIJMCBSA-N. The full InChI is InChI=1S/C23H40ClNO2/c1-3-14-23(15-9-16-23)19(2)10-8-17-25-18-13-20(24)21(25)11-6-4-5-7-12-22(26)27/h4,6,19-21H,3,5,7-18H2,1-2H3,(H,26,27)/b6-4-/t19-,20-,21+/m1/s1.
What are the key properties of (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid?
(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid has a molecular weight of 398.03 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid is sourced from PubChem (CID 142257131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).