ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate

C20H27N3O4 — CID 25193923

IUPACethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)[nH]c1C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O4/c1-6-26-18(24)15-11-16(14-7-9-21-10-8-14)23-17(15)13(2)12-22-19(25)27-20(3,4)5/h7-11,13,23H,6,12H2,1-5H3,(H,22,25)
InChIKeyMJEWIXXGMNAVRW-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate

ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate (PubChem CID 25193923) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
PubChem CID25193923
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccncc2)[nH]c1C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O4/c1-6-26-18(24)15-11-16(14-7-9-21-10-8-14)23-17(15)13(2)12-22-19(25)27-20(3,4)5/h7-11,13,23H,6,12H2,1-5H3,(H,22,25)
InChIKeyMJEWIXXGMNAVRW-UHFFFAOYSA-N
XLogP3.88
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylic acid
CID 45121051
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylate
CID 104695405
tert-butyl N-[(2S)-1-oxo-1-[(5-pyridin-4-yl-1H-pyrazol-3-yl)amino]propan-2-yl]carbamate
CID 95309662
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526
tert-butyl N-[2-[1-(2-methylpropyl)-6-pyridin-4-ylindol-3-yl]propyl]carbamate
CID 166912061
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 89325813
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
ethyl 6-chloro-5-ethoxy-1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 87797333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate (CID 25193923) is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccncc2)[nH]c1C(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The InChIKey is MJEWIXXGMNAVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-26-18(24)15-11-16(14-7-9-21-10-8-14)23-17(15)13(2)12-22-19(25)27-20(3,4)5/h7-11,13,23H,6,12H2,1-5H3,(H,22,25).
What are the key properties of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate?
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 25193923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).