4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid

C25H38ClNO3 — CID 10238240

IUPAC4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
SMILESCCCCC1(C(O)CCCN2CCC(Cl)C2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H38ClNO3/c1-2-3-14-25(15-5-16-25)23(28)6-4-17-27-18-13-21(26)22(27)12-9-19-7-10-20(11-8-19)24(29)30/h7-8,10-11,21-23,28H,2-6,9,12-18H2,1H3,(H,29,30)
InChIKeyARUOZFXJYVGMEZ-UHFFFAOYSA-N
MW436.04 g/mol
LogP5.50
Rot. Bonds12

About 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid

4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid (PubChem CID 10238240) has the molecular formula C25H38ClNO3 and a molecular weight of 436.04 g/mol. Its IUPAC name is 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
PubChem CID10238240
Molecular FormulaC25H38ClNO3
Molecular Weight436.04 g/mol
Exact Mass435.25
IUPAC Name4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
SMILESCCCCC1(C(O)CCCN2CCC(Cl)C2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H38ClNO3/c1-2-3-14-25(15-5-16-25)23(28)6-4-17-27-18-13-21(26)22(27)12-9-19-7-10-20(11-8-19)24(29)30/h7-8,10-11,21-23,28H,2-6,9,12-18H2,1H3,(H,29,30)
InChIKeyARUOZFXJYVGMEZ-UHFFFAOYSA-N
XLogP5.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.04
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
CID 69084162
4-[2-[(2R)-2-[3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250495
4-[2-[(1R,2R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]ethyl]benzoic acid
CID 59962762
(Z)-7-[(2S,3R)-3-chloro-1-[(4R)-4-(1-propylcyclobutyl)pentyl]pyrrolidin-2-yl]hept-5-enoic acid
CID 142257131
4-cyclopentyl-1-(1-ethylcyclobutyl)butan-1-ol;5-propylfuran-2-carboxylic acid
CID 143860506
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
4-[2-[2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788311
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-propylcyclobutyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69247869
4-[2-[(2R)-2-[(3R)-3-hydroxy-3-(1-propylcyclobutyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69247871
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
CID 66900175
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid (CID 10238240) is 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid is CCCCC1(C(O)CCCN2CCC(Cl)C2CCc2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
The InChIKey is ARUOZFXJYVGMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClNO3/c1-2-3-14-25(15-5-16-25)23(28)6-4-17-27-18-13-21(26)22(27)12-9-19-7-10-20(11-8-19)24(29)30/h7-8,10-11,21-23,28H,2-6,9,12-18H2,1H3,(H,29,30).
What are the key properties of 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid has a molecular weight of 436.04 g/mol, XLogP of 5.50, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[4-(1-butylcyclobutyl)-4-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 10238240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).