1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid

C12H20N2O4 — CID 102783253

IUPAC1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCN(C(=O)N2CCC(C(=O)O)C2)C1CO
InChIInChI=1S/C12H20N2O4/c1-8-2-5-14(10(8)7-15)12(18)13-4-3-9(6-13)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)
InChIKeyLNMYPVUTEGYULE-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.22
Rot. Bonds2

About 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid

1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 102783253) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID102783253
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CCN(C(=O)N2CCC(C(=O)O)C2)C1CO
InChIInChI=1S/C12H20N2O4/c1-8-2-5-14(10(8)7-15)12(18)13-4-3-9(6-13)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)
InChIKeyLNMYPVUTEGYULE-UHFFFAOYSA-N
XLogP0.22
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoacetic acid
CID 102784452
cyclopropyl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738013
1-[4-(hydroxymethyl)piperidine-1-carbonyl]-2-methylpiperidine-4-carboxylic acid
CID 106743942
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-propylpyrrolidine-3-carboxylic acid
CID 102783127
methyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102738593
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
CID 102737904
(3R)-1-(3-methoxy-4-methylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 102962808
1-(3-methoxypyrrolidine-1-carbonyl)-2-methylpiperidine-4-carboxylic acid
CID 106744628
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
(3S)-1-(2-methylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81126014
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methylpiperidin-1-yl)methanone
CID 102783695
(3S)-1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125270

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid (CID 102783253) is 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid is CC1CCN(C(=O)N2CCC(C(=O)O)C2)C1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LNMYPVUTEGYULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8-2-5-14(10(8)7-15)12(18)13-4-3-9(6-13)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid?
1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 102783253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).