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

C12H23NO2 — CID 129401528

IUPAC(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1CC[C@H](CC(C)C)C1
InChIInChI=1S/C12H23NO2/c1-4-11(12(14)15)13-6-5-10(8-13)7-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyPXRRLFUIJXACSY-GHMZBOCLSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds5

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

(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 129401528) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
PubChem CID129401528
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@H](C(=O)O)N1CC[C@H](CC(C)C)C1
InChIInChI=1S/C12H23NO2/c1-4-11(12(14)15)13-6-5-10(8-13)7-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyPXRRLFUIJXACSY-GHMZBOCLSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
(2S)-2-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]butanoic acid
CID 124725723
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733
2-[4-(1-hydroxyethyl)piperidin-1-yl]butanoic acid
CID 103519870
2-(4-aminopiperidin-1-yl)butanoic acid;hydrochloride
CID 138695310
(2R)-2-[(3R)-3-(methoxymethyl)piperidin-1-yl]butanoic acid
CID 129414278
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
2-[3-(ethylaminomethyl)piperidin-1-yl]butanoic acid
CID 64662613
(2R)-2-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]butanoic acid
CID 129495909
2-(3-piperidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170614

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid (CID 129401528) is (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid is CC[C@H](C(=O)O)N1CC[C@H](CC(C)C)C1.
What is the InChIKey of (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is PXRRLFUIJXACSY-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-11(12(14)15)13-6-5-10(8-13)7-9(2)3/h9-11H,4-8H2,1-3H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid?
(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 129401528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).