ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate

C21H27N3O4 — CID 7589706

IUPACethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCn2cccc2[C@@H]1c1ccc(OCC)cc1
InChIInChI=1S/C21H27N3O4/c1-3-27-17-9-7-16(8-10-17)20-18-6-5-13-23(18)14-15-24(20)21(26)22-12-11-19(25)28-4-2/h5-10,13,20H,3-4,11-12,14-15H2,1-2H3,(H,22,26)/t20-/m0/s1
InChIKeyGCMNIFBTJLYUPC-FQEVSTJZSA-N
MW385.46 g/mol
LogP2.95
Rot. Bonds7

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

ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate (PubChem CID 7589706) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
PubChem CID7589706
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Nameethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCn2cccc2[C@@H]1c1ccc(OCC)cc1
InChIInChI=1S/C21H27N3O4/c1-3-27-17-9-7-16(8-10-17)20-18-6-5-13-23(18)14-15-24(20)21(26)22-12-11-19(25)28-4-2/h5-10,13,20H,3-4,11-12,14-15H2,1-2H3,(H,22,26)/t20-/m0/s1
InChIKeyGCMNIFBTJLYUPC-FQEVSTJZSA-N
XLogP2.95
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[(1R)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589655
ethyl 3-[[1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 43994582
ethyl 3-[[(1R)-1-(3,4-difluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589619
ethyl 3-[[(1R)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589817
ethyl 3-[[(1R)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate
CID 7589492
(1R)-N-(4-ethoxyphenyl)-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589895
(1R)-N-(4-ethoxyphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7387337
1-(4-ethoxyphenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 16810903
N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994519
(1R)-N-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 8670302
(1R)-1-(4-tert-butylphenyl)-N-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 93115188
(1R)-1-(4-ethoxyphenyl)-N-(3-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 7589683

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate (CID 7589706) is ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCn2cccc2[C@@H]1c1ccc(OCC)cc1.
What is the InChIKey of ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
The InChIKey is GCMNIFBTJLYUPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-3-27-17-9-7-16(8-10-17)20-18-6-5-13-23(18)14-15-24(20)21(26)22-12-11-19(25)28-4-2/h5-10,13,20H,3-4,11-12,14-15H2,1-2H3,(H,22,26)/t20-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate?
ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate has a molecular weight of 385.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(4-ethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7589706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).