methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate

C12H19N3O3 — CID 79416366

IUPACmethyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)C(=O)N(C)C)[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(11(16)15(2)3)13-7-9-5-6-10(14-9)12(17)18-4/h5-6,8,13-14H,7H2,1-4H3
InChIKeyQCLQDNZNPSPLCA-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.37
Rot. Bonds5

About methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79416366) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79416366
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)C(=O)N(C)C)[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(11(16)15(2)3)13-7-9-5-6-10(14-9)12(17)18-4/h5-6,8,13-14H,7H2,1-4H3
InChIKeyQCLQDNZNPSPLCA-UHFFFAOYSA-N
XLogP0.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415293
methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79406170
methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81352838
methyl 5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416448
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79413142
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415713
methyl 5-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81377603
methyl 2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 43778098
methyl 5-[[1-(furan-2-yl)propan-2-ylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416034
methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415956

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate (CID 79416366) is methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNC(C)C(=O)N(C)C)[nH]1.
What is the InChIKey of methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QCLQDNZNPSPLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(11(16)15(2)3)13-7-9-5-6-10(14-9)12(17)18-4/h5-6,8,13-14H,7H2,1-4H3.
What are the key properties of methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79416366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).