tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate

C13H18ClN3O2 — CID 124997181

IUPACtert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nccnc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-8-4-5-9(17)10-11(14)16-7-6-15-10/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyQYGHVEFQSOWUDW-VIFPVBQESA-N
MW283.76 g/mol
LogP3.20
Rot. Bonds1

About tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 124997181) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
PubChem CID124997181
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Nametert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nccnc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-8-4-5-9(17)10-11(14)16-7-6-15-10/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1
InChIKeyQYGHVEFQSOWUDW-VIFPVBQESA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[(3-chloropyrazin-2-yl)methoxymethyl]piperidine-1-carboxylate
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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate (CID 124997181) is tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nccnc1Cl.
What is the InChIKey of tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is QYGHVEFQSOWUDW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-8-4-5-9(17)10-11(14)16-7-6-15-10/h6-7,9H,4-5,8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 283.76 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124997181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).