tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate

C16H25ClN4O2 — CID 71647809

IUPACtert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1nccnc1Cl)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-8-5-12(10-21)9-20(4)11-13-14(17)19-7-6-18-13/h6-7,12H,5,8-11H2,1-4H3
InChIKeyJUIASBCTUVAIAA-UHFFFAOYSA-N
MW340.86 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71647809) has the molecular formula C16H25ClN4O2 and a molecular weight of 340.86 g/mol. Its IUPAC name is tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID71647809
Molecular FormulaC16H25ClN4O2
Molecular Weight340.86 g/mol
Exact Mass340.17
IUPAC Nametert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
SMILESCN(Cc1nccnc1Cl)CC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-8-5-12(10-21)9-20(4)11-13-14(17)19-7-6-18-13/h6-7,12H,5,8-11H2,1-4H3
InChIKeyJUIASBCTUVAIAA-UHFFFAOYSA-N
XLogP2.82
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168249
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl 3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71648386
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl (3R)-3-[[methyl-[(3-methylsulfanylpyrazin-2-yl)methyl]amino]methyl]piperidine-1-carboxylate
CID 97168450
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl (3R)-3-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167658
tert-butyl (3S)-3-[(3-chloropyrazin-2-yl)methyl]piperidine-1-carboxylate
CID 124947383
tert-butyl 3-[[(2-chloropyridine-3-carbonyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647741
tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167653
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 4-[[(6-chloro-3-pyridinyl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647875

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate (CID 71647809) is tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate is CN(Cc1nccnc1Cl)CC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JUIASBCTUVAIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O2/c1-16(2,3)23-15(22)21-8-5-12(10-21)9-20(4)11-13-14(17)19-7-6-18-13/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 340.86 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71647809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).