5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid

C15H21N3O3 — CID 122056450

IUPAC5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCC3(CCCCC3)O2)cn1
InChIInChI=1S/C15H21N3O3/c19-14(20)12-9-18-13(10-16-12)17-8-11-4-7-15(21-11)5-2-1-3-6-15/h9-11H,1-8H2,(H,17,18)(H,19,20)
InChIKeyNQBYGGARROMEPT-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.47
Rot. Bonds4

About 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid

5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid (PubChem CID 122056450) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid
PubChem CID122056450
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCC3(CCCCC3)O2)cn1
InChIInChI=1S/C15H21N3O3/c19-14(20)12-9-18-13(10-16-12)17-8-11-4-7-15(21-11)5-2-1-3-6-15/h9-11H,1-8H2,(H,17,18)(H,19,20)
InChIKeyNQBYGGARROMEPT-UHFFFAOYSA-N
XLogP2.47
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-[[(2S)-2-ethyl-4-hydroxybutyl]amino]pyrazine-2-carboxylate
CID 100672124
3-[(3-Cyclopentylpropyl)amino]pyrazine-2-carboxylic acid
CID 114136465
5-[[1-Hydroxy-3-(trifluoromethyl)cyclohexyl]methylamino]pyrazine-2-carboxylic acid
CID 122055692
5-[[4-(Fluoromethyl)oxan-4-yl]methylamino]pyrazine-2-carboxylic acid
CID 122057936
5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122057951
5-[(4,4-Difluorooxan-3-yl)methylamino]pyrazine-2-carboxylic acid
CID 166285813
3-[2-(2,9-Dioxaspiro[5.5]undecan-3-yl)ethylamino]pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167769356
5-(1-Oxaspiro[4.4]nonan-4-ylamino)pyrazine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167779663
Ethyl 5-(cyclohexylmethylamino)pyrazine-2-carboxylate
CID 177322901
3-[Ethyl(oxolan-2-ylmethyl)amino]pyrazine-2-carboxylic acid
CID 55107326
3-(2-Cyclohexylethylamino)pyrazine-2-carboxylic acid
CID 55107931
3-[(4-Ethylcyclohexyl)methylamino]pyrazine-2-carboxylic acid
CID 55222700

Frequently Asked Questions

What is the IUPAC name of 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid (CID 122056450) is 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid is O=C(O)c1cnc(NCC2CCC3(CCCCC3)O2)cn1.
What is the InChIKey of 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid?
The InChIKey is NQBYGGARROMEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(20)12-9-18-13(10-16-12)17-8-11-4-7-15(21-11)5-2-1-3-6-15/h9-11H,1-8H2,(H,17,18)(H,19,20).
What are the key properties of 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid?
5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxaspiro[4.5]decan-2-ylmethylamino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 122056450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).