(1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid

C14H16ClN3O2 — CID 175729315

IUPAC(1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
SMILESO=C(O)C12CC3C[C@H](C1)N(c1cnc(Cl)cn1)[C@@H](C3)C2
InChIInChI=1S/C14H16ClN3O2/c15-11-6-17-12(7-16-11)18-9-1-8-2-10(18)5-14(3-8,4-9)13(19)20/h6-10H,1-5H2,(H,19,20)/t8?,9-,10+,14?
InChIKeyLNKAUCBJYZLXBT-CTGWORPHSA-N
MW293.75 g/mol
LogP2.35
Rot. Bonds2

About (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid

(1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (PubChem CID 175729315) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
PubChem CID175729315
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid
SMILESO=C(O)C12CC3C[C@H](C1)N(c1cnc(Cl)cn1)[C@@H](C3)C2
InChIInChI=1S/C14H16ClN3O2/c15-11-6-17-12(7-16-11)18-9-1-8-2-10(18)5-14(3-8,4-9)13(19)20/h6-10H,1-5H2,(H,19,20)/t8?,9-,10+,14?
InChIKeyLNKAUCBJYZLXBT-CTGWORPHSA-N
XLogP2.35
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The IUPAC name of (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid (CID 175729315) is (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid.
What is the SMILES notation for (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The canonical SMILES for (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid is O=C(O)C12CC3C[C@H](C1)N(c1cnc(Cl)cn1)[C@@H](C3)C2.
What is the InChIKey of (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
The InChIKey is LNKAUCBJYZLXBT-CTGWORPHSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c15-11-6-17-12(7-16-11)18-9-1-8-2-10(18)5-14(3-8,4-9)13(19)20/h6-10H,1-5H2,(H,19,20)/t8?,9-,10+,14?.
What are the key properties of (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid?
(1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-(5-chloropyrazin-2-yl)-2-azatricyclo[3.3.1.13,7]decane-5-carboxylic acid is sourced from PubChem (CID 175729315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).