(3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid

C14H21ClN4O2 — CID 87098827

IUPAC(3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@@H]1Nc1cncc(Cl)n1
InChIInChI=1S/C14H21ClN4O2/c1-8-7-19(13(20)21)12(14(2,3)4)11(8)18-10-6-16-5-9(15)17-10/h5-6,8,11-12H,7H2,1-4H3,(H,17,18)(H,20,21)/t8-,11-,12?/m1/s1
InChIKeyJYZJEHANXDJLBF-LYFNNULSSA-N
MW312.80 g/mol
LogP2.95
Rot. Bonds2

About (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid

(3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 87098827) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid
PubChem CID87098827
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name(3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid
SMILESC[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@@H]1Nc1cncc(Cl)n1
InChIInChI=1S/C14H21ClN4O2/c1-8-7-19(13(20)21)12(14(2,3)4)11(8)18-10-6-16-5-9(15)17-10/h5-6,8,11-12H,7H2,1-4H3,(H,17,18)(H,20,21)/t8-,11-,12?/m1/s1
InChIKeyJYZJEHANXDJLBF-LYFNNULSSA-N
XLogP2.95
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

1-tert-butyl-4-[(6-chloropyrazin-2-yl)amino]pyrrolidin-2-one
CID 133342299
2-tert-butyl-3-hydroxy-4-methylpyrrolidine-1-carboxylic acid
CID 174237970
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
6-chloro-N-(2-methyloxolan-3-yl)pyrazin-2-amine
CID 82729405
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054
2-bromo-6-chloropyrazine;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(6-chloropyrazin-2-yl)amino]piperidine-1-carboxylate
CID 158644505
tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 87621908
tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid
CID 87100145
6-chloro-N-methylpyrazin-2-amine
CID 26967011
tert-butyl 3-[(E)-[(6-chloropyrazin-2-yl)hydrazinylidene]methyl]piperidine-1-carboxylate
CID 172973362
tert-butyl 3-hydroxyazetidine-1-carboxylate;2-tert-butyl-3-hydroxyazetidine-1-carboxylic acid
CID 175873831
6-chloro-N-cyclobutylpyrazin-2-amine
CID 62415214

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid (CID 87098827) is (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid is C[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@@H]1Nc1cncc(Cl)n1.
What is the InChIKey of (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is JYZJEHANXDJLBF-LYFNNULSSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-8-7-19(13(20)21)12(14(2,3)4)11(8)18-10-6-16-5-9(15)17-10/h5-6,8,11-12H,7H2,1-4H3,(H,17,18)(H,20,21)/t8-,11-,12?/m1/s1.
What are the key properties of (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid?
(3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 312.80 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87098827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).