(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid

C16H23NO3 — CID 176774959

IUPAC(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid
SMILESCC(C)Cc1cccc(O[C@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C16H23NO3/c1-11(2)8-12-4-3-5-14(9-12)20-15(16(18)19)13-6-7-17-10-13/h3-5,9,11,13,15,17H,6-8,10H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyKENHHBFLLJICBV-HIFRSBDPSA-N
MW277.36 g/mol
LogP2.33
Rot. Bonds6

About (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid

(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid (PubChem CID 176774959) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid
PubChem CID176774959
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid
SMILESCC(C)Cc1cccc(O[C@H](C(=O)O)[C@@H]2CCNC2)c1
InChIInChI=1S/C16H23NO3/c1-11(2)8-12-4-3-5-14(9-12)20-15(16(18)19)13-6-7-17-10-13/h3-5,9,11,13,15,17H,6-8,10H2,1-2H3,(H,18,19)/t13-,15+/m1/s1
InChIKeyKENHHBFLLJICBV-HIFRSBDPSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.33
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
(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)-3-[5-(2-methylpropyl)-1-benzothiophen-3-yl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid
CID 176775041
(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-phenyl-2-[(3S)-pyrrolidin-3-yl]propanoic acid
CID 166708021
cyclopropane;methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-2-methylpropanoate
CID 144899407
[3-(2-methylpropyl)phenyl]-piperidin-4-ylmethanone
CID 116547715
4-[2-[3-(2-methylpropyl)phenoxy]ethyl]piperidine
CID 20751393
3-[1-(3-methoxyphenoxy)ethyl]pyrrolidine
CID 105477836
(2S)-2-[(3R)-pyrrolidin-3-yl]-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 170085675

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid?
The IUPAC name of (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid (CID 176774959) is (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid is CC(C)Cc1cccc(O[C@H](C(=O)O)[C@@H]2CCNC2)c1.
What is the InChIKey of (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid?
The InChIKey is KENHHBFLLJICBV-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)8-12-4-3-5-14(9-12)20-15(16(18)19)13-6-7-17-10-13/h3-5,9,11,13,15,17H,6-8,10H2,1-2H3,(H,18,19)/t13-,15+/m1/s1.
What are the key properties of (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid?
(2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-methylpropyl)phenoxy]-2-[(3R)-pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 176774959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).