5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

C23H30ClNO3S — CID 148785847

IUPAC5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(N2CC[C@@H](Cl)[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H30ClNO3S/c1-2-3-4-5-6-17-7-9-18(10-8-17)25-14-13-20(24)21(25)16-28-15-19-11-12-22(29-19)23(26)27/h7-12,20-21H,2-6,13-16H2,1H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyHHADXCCQBYPUGG-RTWAWAEBSA-N
MW436.02 g/mol
LogP5.97
Rot. Bonds11

About 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid

5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 148785847) has the molecular formula C23H30ClNO3S and a molecular weight of 436.02 g/mol. Its IUPAC name is 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
PubChem CID148785847
Molecular FormulaC23H30ClNO3S
Molecular Weight436.02 g/mol
Exact Mass435.16
IUPAC Name5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
SMILESCCCCCCc1ccc(N2CC[C@@H](Cl)[C@@H]2COCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C23H30ClNO3S/c1-2-3-4-5-6-17-7-9-18(10-8-17)25-14-13-20(24)21(25)16-28-15-19-11-12-22(29-19)23(26)27/h7-12,20-21H,2-6,13-16H2,1H3,(H,26,27)/t20-,21+/m1/s1
InChIKeyHHADXCCQBYPUGG-RTWAWAEBSA-N
XLogP5.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

5-[[(2R,3S)-3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24783760
5-[[3-chloro-1-[4-(1-hydroxypentyl)phenyl]pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 24812055
5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane
CID 143636457
5-[3-[1-(4-heptylphenyl)pyrrol-2-yl]propyl]thiophene-2-carboxylic acid
CID 59202128
5-[[2-chloro-5-[4-(1-hydroxypentyl)phenyl]cyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
CID 89328080
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007794
5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
5-[3-[(1R,3R)-5-chloro-3-hydroxy-2-nonylcyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89187647
5-(propoxymethyl)thiophene-2-carboxylic acid
CID 63380315
5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid
CID 114196960
3-[4-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]phenyl]propanoic acid;5-[3-[3-chloro-1-[4-(1-hydroxyhexyl)phenyl]pyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid;5-[3-[3-chloro-1-[4-(1-hydroxy-3-methylbutyl)phenyl]pyrrolidin-2-yl]propyl]furan-2-carboxylic acid;3-[3-[3-chloro-1-[4-(2-phenylacetyl)phenyl]pyrrolidin-2-yl]propyl]benzoic acid
CID 157269943

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid (CID 148785847) is 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is CCCCCCc1ccc(N2CC[C@@H](Cl)[C@@H]2COCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is HHADXCCQBYPUGG-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H30ClNO3S/c1-2-3-4-5-6-17-7-9-18(10-8-17)25-14-13-20(24)21(25)16-28-15-19-11-12-22(29-19)23(26)27/h7-12,20-21H,2-6,13-16H2,1H3,(H,26,27)/t20-,21+/m1/s1.
What are the key properties of 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid?
5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 436.02 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-3-chloro-1-(4-hexylphenyl)pyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 148785847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).