6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid

C14H22N4O3 — CID 72862370

IUPAC6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESCCN(C)C[C@@H]1CN(c2cncc(C(=O)O)n2)C[C@@H]1CO
InChIInChI=1S/C14H22N4O3/c1-3-17(2)6-10-7-18(8-11(10)9-19)13-5-15-4-12(16-13)14(20)21/h4-5,10-11,19H,3,6-9H2,1-2H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyNQSQQDSCXVBNEP-GHMZBOCLSA-N
MW294.36 g/mol
LogP0.17
Rot. Bonds6

About 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid

6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 72862370) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID72862370
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid
SMILESCCN(C)C[C@@H]1CN(c2cncc(C(=O)O)n2)C[C@@H]1CO
InChIInChI=1S/C14H22N4O3/c1-3-17(2)6-10-7-18(8-11(10)9-19)13-5-15-4-12(16-13)14(20)21/h4-5,10-11,19H,3,6-9H2,1-2H3,(H,20,21)/t10-,11-/m1/s1
InChIKeyNQSQQDSCXVBNEP-GHMZBOCLSA-N
XLogP0.17
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid (CID 72862370) is 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid is CCN(C)C[C@@H]1CN(c2cncc(C(=O)O)n2)C[C@@H]1CO.
What is the InChIKey of 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is NQSQQDSCXVBNEP-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-17(2)6-10-7-18(8-11(10)9-19)13-5-15-4-12(16-13)14(20)21/h4-5,10-11,19H,3,6-9H2,1-2H3,(H,20,21)/t10-,11-/m1/s1.
What are the key properties of 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid?
6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 294.36 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 72862370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).