ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

C19H29N3O3 — CID 92711961

IUPACethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCn3cccc3[C@@H]2C)CC1
InChIInChI=1S/C19H29N3O3/c1-3-25-18(23)16-8-6-15(7-9-16)13-20-19(24)22-12-11-21-10-4-5-17(21)14(22)2/h4-5,10,14-16H,3,6-9,11-13H2,1-2H3,(H,20,24)/t14-,15?,16?/m0/s1
InChIKeyYSVUNTUEVJNFOW-FHERZECASA-N
MW347.46 g/mol
LogP2.94
Rot. Bonds4

About ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate

ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 92711961) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID92711961
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(CNC(=O)N2CCn3cccc3[C@@H]2C)CC1
InChIInChI=1S/C19H29N3O3/c1-3-25-18(23)16-8-6-15(7-9-16)13-20-19(24)22-12-11-21-10-4-5-17(21)14(22)2/h4-5,10,14-16H,3,6-9,11-13H2,1-2H3,(H,20,24)/t14-,15?,16?/m0/s1
InChIKeyYSVUNTUEVJNFOW-FHERZECASA-N
XLogP2.94
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate (CID 92711961) is ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(CNC(=O)N2CCn3cccc3[C@@H]2C)CC1.
What is the InChIKey of ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is YSVUNTUEVJNFOW-FHERZECASA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-25-18(23)16-8-6-15(7-9-16)13-20-19(24)22-12-11-21-10-4-5-17(21)14(22)2/h4-5,10,14-16H,3,6-9,11-13H2,1-2H3,(H,20,24)/t14-,15?,16?/m0/s1.
What are the key properties of ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate?
ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 92711961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).