methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate

C18H28N2O4 — CID 42670525

IUPACmethyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)NCC2CCCO2)c(C)c1C(=O)OC
InChIInChI=1S/C18H28N2O4/c1-6-20-13(4)15(11(2)16(20)18(22)23-5)17(21)12(3)19-10-14-8-7-9-24-14/h12,14,19H,6-10H2,1-5H3
InChIKeyQIHVAHJOPCNEQB-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.25
Rot. Bonds7

About methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate

methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate (PubChem CID 42670525) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate
PubChem CID42670525
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Namemethyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)C(C)NCC2CCCO2)c(C)c1C(=O)OC
InChIInChI=1S/C18H28N2O4/c1-6-20-13(4)15(11(2)16(20)18(22)23-5)17(21)12(3)19-10-14-8-7-9-24-14/h12,14,19H,6-10H2,1-5H3
InChIKeyQIHVAHJOPCNEQB-UHFFFAOYSA-N
XLogP2.25
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-(cyclopropylamino)propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42666620
methyl 4-[2-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679469
methyl 1-ethyl-3,5-dimethyl-4-[2-(propan-2-ylamino)acetyl]pyrrole-2-carboxylate
CID 42666607
methyl 4-[(2S)-2-[cyclopropyl(propanoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145476
1-(4-ethylphenyl)-2-(oxolan-2-ylmethylamino)propan-1-one
CID 82100237
2-(oxolan-2-ylmethylamino)-1-phenylpropan-1-one
CID 82100049
methyl 1-ethyl-4-[2-[(4-fluorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 93144641
methyl 1-ethyl-3,5-dimethyl-4-[2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42678034
methyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679413
methyl 4-[2-[cyclobutanecarbonyl(prop-2-enyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679506
ethyl 4-[2-[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674949
methyl 4-[2-[[2-(4-chlorophenoxy)acetyl]-(oxolan-2-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 46130448

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate (CID 42670525) is methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate is CCn1c(C)c(C(=O)C(C)NCC2CCCO2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate?
The InChIKey is QIHVAHJOPCNEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-6-20-13(4)15(11(2)16(20)18(22)23-5)17(21)12(3)19-10-14-8-7-9-24-14/h12,14,19H,6-10H2,1-5H3.
What are the key properties of methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate?
methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3,5-dimethyl-4-[2-(oxolan-2-ylmethylamino)propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42670525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).