2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid

C10H19NO3 — CID 61407625

IUPAC2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCCC1CO
InChIInChI=1S/C10H19NO3/c1-7(2)9(10(13)14)11-5-3-4-8(11)6-12/h7-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyVOVHXESWGHPWAL-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.55
Rot. Bonds4

About 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 61407625) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID61407625
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N1CCCC1CO
InChIInChI=1S/C10H19NO3/c1-7(2)9(10(13)14)11-5-3-4-8(11)6-12/h7-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyVOVHXESWGHPWAL-UHFFFAOYSA-N
XLogP0.55
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[(2R)-2-methylpiperidin-1-yl]butanoic acid
CID 124824394
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 62014138
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 62015297
(3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one
CID 54525823
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pentan-3-ylpropanamide
CID 66260630
[1-(1-methoxyethyl)pyrrolidin-2-yl]methanol
CID 89040674
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
N-ethyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62015104
N-carbamoyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 79028212
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 107215353
[(2S)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyrrolidin-2-yl]methanol
CID 169020554
4-[2-(hydroxymethyl)pyrrolidin-1-yl]pentanehydrazide
CID 63583684

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 61407625) is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCCC1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is VOVHXESWGHPWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-7(2)9(10(13)14)11-5-3-4-8(11)6-12/h7-9,12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid?
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 61407625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).