ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate

C22H25N3O4 — CID 139561916

IUPACethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12
InChIInChI=1S/C22H25N3O4/c1-5-28-20(26)19-18-10-7-11-25(18)14-17(24-19)16-9-6-8-15(12-16)13-23-21(27)29-22(2,3)4/h6-12,14H,5,13H2,1-4H3,(H,23,27)
InChIKeyGNYVWBOKICGFOK-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.20
Rot. Bonds5

About ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate

ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate (PubChem CID 139561916) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate
PubChem CID139561916
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12
InChIInChI=1S/C22H25N3O4/c1-5-28-20(26)19-18-10-7-11-25(18)14-17(24-19)16-9-6-8-15(12-16)13-23-21(27)29-22(2,3)4/h6-12,14H,5,13H2,1-4H3,(H,23,27)
InChIKeyGNYVWBOKICGFOK-UHFFFAOYSA-N
XLogP4.20
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(3-hydroxyphenyl)phenyl]methyl]carbamate
CID 58911434
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
ethyl 2-[2-[[8-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]imidazo[1,2-a]pyridin-6-yl]methylamino]phenyl]acetate
CID 158220314
2-methyl-2-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazol-1-yl]propanoic acid
CID 171364727
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
tert-butyl N-[[3-(5-carbamoyl-2-chlorophenyl)phenyl]methyl]carbamate
CID 170714712
(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651451

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate?
The IUPAC name of ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate (CID 139561916) is ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate.
What is the SMILES notation for ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate?
The canonical SMILES for ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate is CCOC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)cn2cccc12.
What is the InChIKey of ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate?
The InChIKey is GNYVWBOKICGFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-5-28-20(26)19-18-10-7-11-25(18)14-17(24-19)16-9-6-8-15(12-16)13-23-21(27)29-22(2,3)4/h6-12,14H,5,13H2,1-4H3,(H,23,27).
What are the key properties of ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate?
ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrrolo[1,2-a]pyrazine-1-carboxylate is sourced from PubChem (CID 139561916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).