(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid

C21H30ClNO3S — CID 24811278

IUPAC(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
SMILESCSCCC(O)c1ccc(N2CCC(Cl)C2C/C=C/CCCC(=O)O)cc1
InChIInChI=1S/C21H30ClNO3S/c1-27-15-13-20(24)16-8-10-17(11-9-16)23-14-12-18(22)19(23)6-4-2-3-5-7-21(25)26/h2,4,8-11,18-20,24H,3,5-7,12-15H2,1H3,(H,25,26)/b4-2+
InChIKeyFYCCOBSSVRYBRS-DUXPYHPUSA-N
MW412.00 g/mol
LogP4.86
Rot. Bonds11

About (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid

(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid (PubChem CID 24811278) has the molecular formula C21H30ClNO3S and a molecular weight of 412.00 g/mol. Its IUPAC name is (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
PubChem CID24811278
Molecular FormulaC21H30ClNO3S
Molecular Weight412.00 g/mol
Exact Mass411.16
IUPAC Name(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid
SMILESCSCCC(O)c1ccc(N2CCC(Cl)C2C/C=C/CCCC(=O)O)cc1
InChIInChI=1S/C21H30ClNO3S/c1-27-15-13-20(24)16-8-10-17(11-9-16)23-14-12-18(22)19(23)6-4-2-3-5-7-21(25)26/h2,4,8-11,18-20,24H,3,5-7,12-15H2,1H3,(H,25,26)/b4-2+
InChIKeyFYCCOBSSVRYBRS-DUXPYHPUSA-N
XLogP4.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
7-[3-chloro-1-[4-(1-hydroxy-5,5-dimethylhexyl)phenyl]pyrrolidin-2-yl]hept-6-ynoic acid
CID 24811839
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
(Z)-7-[(2S,3R)-3-chloro-1-(3-hydroxypropyl)pyrrolidin-2-yl]hept-5-enoic acid
CID 59659406
(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 58894604
(Z)-7-[(2S,3R)-3-chloro-1-[4-(1-ethylcyclobutyl)-4-hydroxybutyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 10172769
5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24812055
5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24783760
(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-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 142257131
7-[(1R,2R)-2-chloro-5-[4-[cyclohexyl(hydroxy)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 91589536

Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid (CID 24811278) is (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid is CSCCC(O)c1ccc(N2CCC(Cl)C2C/C=C/CCCC(=O)O)cc1.
What is the InChIKey of (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid?
The InChIKey is FYCCOBSSVRYBRS-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H30ClNO3S/c1-27-15-13-20(24)16-8-10-17(11-9-16)23-14-12-18(22)19(23)6-4-2-3-5-7-21(25)26/h2,4,8-11,18-20,24H,3,5-7,12-15H2,1H3,(H,25,26)/b4-2+.
What are the key properties of (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid?
(E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid has a molecular weight of 412.00 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-chloro-1-[4-(1-hydroxy-3-methylsulfanylpropyl)phenyl]pyrrolidin-2-yl]hept-5-enoic acid is sourced from PubChem (CID 24811278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).