ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate

C22H30N2O3 — CID 95074934

IUPACethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)NC[C@H](C)c2ccccc2)n(C)c1C
InChIInChI=1S/C22H30N2O3/c1-6-27-22(26)21-16(3)19(24(5)17(21)4)12-13-20(25)23-14-15(2)18-10-8-7-9-11-18/h7-11,15H,6,12-14H2,1-5H3,(H,23,25)/t15-/m0/s1
InChIKeyCKYQHDUGWIOMJZ-HNNXBMFYSA-N
MW370.49 g/mol
LogP3.67
Rot. Bonds8

About ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate

ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate (PubChem CID 95074934) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate
PubChem CID95074934
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nameethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)NC[C@H](C)c2ccccc2)n(C)c1C
InChIInChI=1S/C22H30N2O3/c1-6-27-22(26)21-16(3)19(24(5)17(21)4)12-13-20(25)23-14-15(2)18-10-8-7-9-11-18/h7-11,15H,6,12-14H2,1-5H3,(H,23,25)/t15-/m0/s1
InChIKeyCKYQHDUGWIOMJZ-HNNXBMFYSA-N
XLogP3.67
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate (CID 95074934) is ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(CCC(=O)NC[C@H](C)c2ccccc2)n(C)c1C.
What is the InChIKey of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate?
The InChIKey is CKYQHDUGWIOMJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-6-27-22(26)21-16(3)19(24(5)17(21)4)12-13-20(25)23-14-15(2)18-10-8-7-9-11-18/h7-11,15H,6,12-14H2,1-5H3,(H,23,25)/t15-/m0/s1.
What are the key properties of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate?
ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 95074934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).