ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate

C17H26F3N3O5 — CID 166516956

IUPACethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NC(CNC(=O)OC(C)(C)C)COCC(F)(F)F
InChIInChI=1S/C17H26F3N3O5/c1-5-27-14(24)13-12(6-7-21-13)23-11(9-26-10-17(18,19)20)8-22-15(25)28-16(2,3)4/h6-7,11,21,23H,5,8-10H2,1-4H3,(H,22,25)
InChIKeyAZJJKHMYVSPLDQ-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.08
Rot. Bonds9

About ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166516956) has the molecular formula C17H26F3N3O5 and a molecular weight of 409.41 g/mol. Its IUPAC name is ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166516956
Molecular FormulaC17H26F3N3O5
Molecular Weight409.41 g/mol
Exact Mass409.18
IUPAC Nameethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NC(CNC(=O)OC(C)(C)C)COCC(F)(F)F
InChIInChI=1S/C17H26F3N3O5/c1-5-27-14(24)13-12(6-7-21-13)23-11(9-26-10-17(18,19)20)8-22-15(25)28-16(2,3)4/h6-7,11,21,23H,5,8-10H2,1-4H3,(H,22,25)
InChIKeyAZJJKHMYVSPLDQ-UHFFFAOYSA-N
XLogP3.08
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate (CID 166516956) is ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NC(CNC(=O)OC(C)(C)C)COCC(F)(F)F.
What is the InChIKey of ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is AZJJKHMYVSPLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O5/c1-5-27-14(24)13-12(6-7-21-13)23-11(9-26-10-17(18,19)20)8-22-15(25)28-16(2,3)4/h6-7,11,21,23H,5,8-10H2,1-4H3,(H,22,25).
What are the key properties of ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,2,2-trifluoroethoxy)propan-2-yl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).