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

C25H38ClNO3 — CID 69084162

IUPAC4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
SMILESCCCCC1(CCCC(O)N2CCC(Cl)C2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H38ClNO3/c1-2-3-14-25(16-5-17-25)15-4-6-23(28)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)
InChIKeyDJWWDHJLEUGEJQ-UHFFFAOYSA-N
MW436.04 g/mol
LogP5.85
Rot. Bonds12

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

4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid (PubChem CID 69084162) has the molecular formula C25H38ClNO3 and a molecular weight of 436.04 g/mol. Its IUPAC name is 4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
PubChem CID69084162
Molecular FormulaC25H38ClNO3
Molecular Weight436.04 g/mol
Exact Mass435.25
IUPAC Name4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid
SMILESCCCCC1(CCCC(O)N2CCC(Cl)C2CCc2ccc(C(=O)O)cc2)CCC1
InChIInChI=1S/C25H38ClNO3/c1-2-3-14-25(16-5-17-25)15-4-6-23(28)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)
InChIKeyDJWWDHJLEUGEJQ-UHFFFAOYSA-N
XLogP5.85
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 ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid (CID 69084162) is 4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid is CCCCC1(CCCC(O)N2CCC(Cl)C2CCc2ccc(C(=O)O)cc2)CCC1.
What is the InChIKey of 4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
The InChIKey is DJWWDHJLEUGEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClNO3/c1-2-3-14-25(16-5-17-25)15-4-6-23(28)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)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid?
4-[2-[1-[4-(1-butylcyclobutyl)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid has a molecular weight of 436.04 g/mol, XLogP of 5.85, 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)-1-hydroxybutyl]-3-chloropyrrolidin-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 69084162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).