(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid

C18H27NO3 — CID 176775203

IUPAC(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)CCOc1cccc(C[C@@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C18H27NO3/c1-13(2)7-9-22-16-5-3-4-14(10-16)11-17(18(20)21)15-6-8-19-12-15/h3-5,10,13,15,17,19H,6-9,11-12H2,1-2H3,(H,20,21)/t15-,17-/m1/s1
InChIKeyGIPPXFNARICPJL-NVXWUHKLSA-N
MW305.42 g/mol
LogP2.96
Rot. Bonds8

About (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid

(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid (PubChem CID 176775203) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
PubChem CID176775203
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
SMILESCC(C)CCOc1cccc(C[C@@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C18H27NO3/c1-13(2)7-9-22-16-5-3-4-14(10-16)11-17(18(20)21)15-6-8-19-12-15/h3-5,10,13,15,17,19H,6-9,11-12H2,1-2H3,(H,20,21)/t15-,17-/m1/s1
InChIKeyGIPPXFNARICPJL-NVXWUHKLSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[2-[3-[2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 155369482
3-[3-chloro-5-(3-methylbutoxy)phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176775246
(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
3-[3-[3-[3-(2-carboxy-2-pyrrolidin-3-ylethyl)phenyl]propyl]phenyl]-2-pyrrolidin-3-ylpropanoic acid
CID 176760757
(2R)-3-[3-(2-methylpropanoyl)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 176774914
(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)-2-[(3R)-pyrrolidin-3-yl]-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 170085675
3-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
(2S)-3-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 170085797
(2S)-3-[3-[[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethyl-[2-[5-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]thiophen-3-yl]acetyl]amino]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775009
(2S)-2-[(4R)-azepan-4-yl]-3-[3-[2-[2-[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenoxy]ethyl-[[3-[(2S)-2-[(4R)-azepan-4-yl]-2-carboxyethyl]phenyl]methyl]amino]-2-oxoethyl]phenyl]propanoic acid
CID 176775219

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The IUPAC name of (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid (CID 176775203) is (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid is CC(C)CCOc1cccc(C[C@@H](C(=O)O)[C@@H]2CCNC2)c1.
What is the InChIKey of (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
The InChIKey is GIPPXFNARICPJL-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(2)7-9-22-16-5-3-4-14(10-16)11-17(18(20)21)15-6-8-19-12-15/h3-5,10,13,15,17,19H,6-9,11-12H2,1-2H3,(H,20,21)/t15-,17-/m1/s1.
What are the key properties of (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid?
(2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid has a molecular weight of 305.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(3-methylbutoxy)phenyl]-2-[(3S)-pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 176775203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).