3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid

C18H26ClNO3 — CID 176775246

IUPAC3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid
SMILESCC(C)CCOc1cc(Cl)cc(CC(C(=O)O)C2CCNC2)c1
InChIInChI=1S/C18H26ClNO3/c1-12(2)4-6-23-16-8-13(7-15(19)10-16)9-17(18(21)22)14-3-5-20-11-14/h7-8,10,12,14,17,20H,3-6,9,11H2,1-2H3,(H,21,22)
InChIKeyAXYLNUZFSQJASQ-UHFFFAOYSA-N
MW339.86 g/mol
LogP3.62
Rot. Bonds8

About 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid

3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid (PubChem CID 176775246) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid
PubChem CID176775246
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid
SMILESCC(C)CCOc1cc(Cl)cc(CC(C(=O)O)C2CCNC2)c1
InChIInChI=1S/C18H26ClNO3/c1-12(2)4-6-23-16-8-13(7-15(19)10-16)9-17(18(21)22)14-3-5-20-11-14/h7-8,10,12,14,17,20H,3-6,9,11H2,1-2H3,(H,21,22)
InChIKeyAXYLNUZFSQJASQ-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176775203
3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
(2S)-3-[4-(3-methylbutoxymethyl)thiophen-2-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775023
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
3-(6-chloro-3-pyridinyl)-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 169108974
(2S)-3-[3-[2-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]acetyl]amino]-2-oxoethyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774872
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid
CID 176774959
(2S)-3-[3-[2-[[2-[4-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]furan-2-yl]acetyl]-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl]amino]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176774919
(2S)-3-[3-[[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]cuban-1-yl]methyl-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]-5-methoxyphenyl]methyl]amino]methyl]-5-methoxyphenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;tetrahydrochloride
CID 178043464
(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The IUPAC name of 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid (CID 176775246) is 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The canonical SMILES for 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid is CC(C)CCOc1cc(Cl)cc(CC(C(=O)O)C2CCNC2)c1.
What is the InChIKey of 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid?
The InChIKey is AXYLNUZFSQJASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO3/c1-12(2)4-6-23-16-8-13(7-15(19)10-16)9-17(18(21)22)14-3-5-20-11-14/h7-8,10,12,14,17,20H,3-6,9,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid?
3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid has a molecular weight of 339.86 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid is sourced from PubChem (CID 176775246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).