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

C9H17NO3 — CID 129413724

IUPAC(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@@H](CO)C1
InChIInChI=1S/C9H17NO3/c1-2-8(9(12)13)10-4-3-7(5-10)6-11/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyUXDYYLGYYFGJCO-SFYZADRCSA-N
MW187.24 g/mol
LogP0.16
Rot. Bonds4

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

(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 129413724) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID129413724
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@@H](CO)C1
InChIInChI=1S/C9H17NO3/c1-2-8(9(12)13)10-4-3-7(5-10)6-11/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyUXDYYLGYYFGJCO-SFYZADRCSA-N
XLogP0.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
CID 129401528
2-[4-(hydroxymethyl)piperidin-1-yl]pentanoic acid
CID 83040756
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
(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
2-[3-(hydroxymethyl)pyrrolidin-1-yl]pentanehydrazide
CID 112629345
(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-(ethylaminomethyl)piperidin-1-yl]butanoic acid
CID 64662613
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
2-(3-piperidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid (CID 129413724) is (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1CC[C@@H](CO)C1.
What is the InChIKey of (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is UXDYYLGYYFGJCO-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-8(9(12)13)10-4-3-7(5-10)6-11/h7-8,11H,2-6H2,1H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid?
(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 129413724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).