methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C14H21N3O4 — CID 120921441

IUPACmethyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2(CN)CCOCC2)cn1C
InChIInChI=1S/C14H21N3O4/c1-17-8-10(7-11(17)12(18)20-2)16-13(19)14(9-15)3-5-21-6-4-14/h7-8H,3-6,9,15H2,1-2H3,(H,16,19)
InChIKeyFNQZKLJBRNNVQD-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.51
Rot. Bonds4

About methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 120921441) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID120921441
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2(CN)CCOCC2)cn1C
InChIInChI=1S/C14H21N3O4/c1-17-8-10(7-11(17)12(18)20-2)16-13(19)14(9-15)3-5-21-6-4-14/h7-8H,3-6,9,15H2,1-2H3,(H,16,19)
InChIKeyFNQZKLJBRNNVQD-UHFFFAOYSA-N
XLogP0.51
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-N-(3,5-dimethoxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120917475
4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)oxane-4-carboxamide
CID 82868058
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxane-4-carboxamide
CID 107574152
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)oxane-4-carboxamide
CID 82867312
4-(aminomethyl)-N-[3-(methoxymethyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120924113
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]oxane-4-carboxamide
CID 120921235
ethyl 4-[(1-aminocyclopropanecarbonyl)amino]-1-methylpyrrole-2-carboxylate;hydrochloride
CID 119817091
4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide
CID 120932952
4-(aminomethyl)-N-[3-(2-methoxyethoxy)phenyl]oxane-4-carboxamide
CID 120924293
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
4-(aminomethyl)-N-(1,3-dimethylpyrazol-4-yl)oxane-4-carboxamide
CID 102804713
methyl 2-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methylsulfanyl]acetate;hydrochloride
CID 120931267

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 120921441) is methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)C2(CN)CCOCC2)cn1C.
What is the InChIKey of methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is FNQZKLJBRNNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-17-8-10(7-11(17)12(18)20-2)16-13(19)14(9-15)3-5-21-6-4-14/h7-8H,3-6,9,15H2,1-2H3,(H,16,19).
What are the key properties of methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 120921441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).