[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C16H23N3O3 — CID 7112597

IUPAC[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cn1
InChIInChI=1S/C16H23N3O3/c1-10-5-4-6-13(12(10)3)19-15(20)9-22-16(21)14-8-17-11(2)7-18-14/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,19,20)/t10-,12-,13+/m1/s1
InChIKeyMEOIQQFSWSCSJZ-RTXFEEFZSA-N
MW305.38 g/mol
LogP1.88
Rot. Bonds4

About [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 7112597) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID7112597
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cn1
InChIInChI=1S/C16H23N3O3/c1-10-5-4-6-13(12(10)3)19-15(20)9-22-16(21)14-8-17-11(2)7-18-14/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,19,20)/t10-,12-,13+/m1/s1
InChIKeyMEOIQQFSWSCSJZ-RTXFEEFZSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693229
[2-(cyclopentylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 4137428
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7776590
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-5-methylpyrazine-2-carboxamide
CID 51969442
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 6599986
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4112239
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-methylbenzoate
CID 16522820
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] pyridine-3-carboxylate
CID 11941095
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7427450
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-iodobenzoate
CID 11916922

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 7112597) is [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)cn1.
What is the InChIKey of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is MEOIQQFSWSCSJZ-RTXFEEFZSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-10-5-4-6-13(12(10)3)19-15(20)9-22-16(21)14-8-17-11(2)7-18-14/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,19,20)/t10-,12-,13+/m1/s1.
What are the key properties of [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7112597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).