ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate

C20H25N3O3 — CID 92703552

IUPACethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCn3c(C)ccc3[C@@H]2CC)cc1
InChIInChI=1S/C20H25N3O3/c1-4-17-18-11-6-14(3)22(18)12-13-23(17)20(25)21-16-9-7-15(8-10-16)19(24)26-5-2/h6-11,17H,4-5,12-13H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyDPIAXNMBVOXLMP-KRWDZBQOSA-N
MW355.44 g/mol
LogP3.97
Rot. Bonds4

About ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate

ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate (PubChem CID 92703552) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate
PubChem CID92703552
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCn3c(C)ccc3[C@@H]2CC)cc1
InChIInChI=1S/C20H25N3O3/c1-4-17-18-11-6-14(3)22(18)12-13-23(17)20(25)21-16-9-7-15(8-10-16)19(24)26-5-2/h6-11,17H,4-5,12-13H2,1-3H3,(H,21,25)/t17-/m0/s1
InChIKeyDPIAXNMBVOXLMP-KRWDZBQOSA-N
XLogP3.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(1R)-6-methyl-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate
CID 92703543
(1R)-N-(3-methoxyphenyl)-6-methyl-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92703545
N-(5-chloro-2,4-dimethoxyphenyl)-6-methyl-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 22510478
ethyl 4-[(1-thiophen-3-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)amino]benzoate
CID 42742149
ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
ethyl 4-[[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92770835
ethyl 4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)benzoate
CID 970289
ethyl 4-[(3-phenylmorpholine-4-carbonyl)amino]benzoate
CID 130248478
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
ethyl 4-[[2-[(2S)-1-(ethylcarbamoyl)-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 7126577
ethyl 4-[[1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]amino]benzoate
CID 42741054
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate (CID 92703552) is ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCn3c(C)ccc3[C@@H]2CC)cc1.
What is the InChIKey of ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate?
The InChIKey is DPIAXNMBVOXLMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-17-18-11-6-14(3)22(18)12-13-23(17)20(25)21-16-9-7-15(8-10-16)19(24)26-5-2/h6-11,17H,4-5,12-13H2,1-3H3,(H,21,25)/t17-/m0/s1.
What are the key properties of ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate?
ethyl 4-[[(1S)-1-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 3.97, 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-ethyl-6-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92703552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).