(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid

C13H25NO3 — CID 124725723

IUPAC(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@@H](OCCC(C)C)C1
InChIInChI=1S/C13H25NO3/c1-4-12(13(15)16)14-7-5-11(9-14)17-8-6-10(2)3/h10-12H,4-9H2,1-3H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyBKYRCICHLLYERR-NEPJUHHUSA-N
MW243.35 g/mol
LogP1.99
Rot. Bonds7

About (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid

(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid (PubChem CID 124725723) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid
PubChem CID124725723
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@@H](OCCC(C)C)C1
InChIInChI=1S/C13H25NO3/c1-4-12(13(15)16)14-7-5-11(9-14)17-8-6-10(2)3/h10-12H,4-9H2,1-3H3,(H,15,16)/t11-,12+/m1/s1
InChIKeyBKYRCICHLLYERR-NEPJUHHUSA-N
XLogP1.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-methylbutoxy)piperidin-1-yl]propanoic acid
CID 119134737
(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
CID 129401528
(2S)-2-[4-(2-phenylethoxy)piperidin-1-yl]butanoic acid
CID 124623051
(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733
2-[4-(1-hydroxyethyl)piperidin-1-yl]butanoic acid
CID 103519870
2-(3-ethoxypiperidin-1-yl)-3-methoxypropanoic acid
CID 103224650
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
2-(3-piperidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170614
(2R)-2-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]butanoic acid
CID 129495909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid (CID 124725723) is (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1CC[C@@H](OCCC(C)C)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid?
The InChIKey is BKYRCICHLLYERR-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-12(13(15)16)14-7-5-11(9-14)17-8-6-10(2)3/h10-12H,4-9H2,1-3H3,(H,15,16)/t11-,12+/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid?
(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 124725723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).