[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate

C16H23N3O3 — CID 11920273

IUPAC[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cnccn1
InChIInChI=1S/C16H23N3O3/c1-10-5-4-6-13(11(10)2)19-15(20)12(3)22-16(21)14-9-17-7-8-18-14/h7-13H,4-6H2,1-3H3,(H,19,20)/t10-,11-,12-,13+/m1/s1
InChIKeyVNQBLJGQYWXGFN-LPWJVIDDSA-N
MW305.38 g/mol
LogP1.96
Rot. Bonds4

About [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate (PubChem CID 11920273) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
PubChem CID11920273
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cnccn1
InChIInChI=1S/C16H23N3O3/c1-10-5-4-6-13(11(10)2)19-15(20)12(3)22-16(21)14-9-17-7-8-18-14/h7-13H,4-6H2,1-3H3,(H,19,20)/t10-,11-,12-,13+/m1/s1
InChIKeyVNQBLJGQYWXGFN-LPWJVIDDSA-N
XLogP1.96
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 11941098
[(2S)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 124726450
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 11916058
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 11936994
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 11924532
[(2S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923256
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 11925701
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 11920818
[(2R)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2S)-1-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl]sulfanylpyridine-3-carboxylate
CID 99846231
[(2R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 11907802
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 11929397
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 11907804

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The IUPAC name of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate (CID 11920273) is [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)OC(=O)c1cnccn1.
What is the InChIKey of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate?
The InChIKey is VNQBLJGQYWXGFN-LPWJVIDDSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-10-5-4-6-13(11(10)2)19-15(20)12(3)22-16(21)14-9-17-7-8-18-14/h7-13H,4-6H2,1-3H3,(H,19,20)/t10-,11-,12-,13+/m1/s1.
What are the key properties of [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate?
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] pyrazine-2-carboxylate is sourced from PubChem (CID 11920273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).