methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate

C12H18N2O3 — CID 79416139

IUPACmethyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CC(O)C2)[nH]1
InChIInChI=1S/C12H18N2O3/c1-17-12(16)11-3-2-9(14-11)7-13-6-8-4-10(15)5-8/h2-3,8,10,13-15H,4-7H2,1H3
InChIKeyWFZVCIFOPILDNW-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.66
Rot. Bonds5

About methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79416139) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79416139
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CC(O)C2)[nH]1
InChIInChI=1S/C12H18N2O3/c1-17-12(16)11-3-2-9(14-11)7-13-6-8-4-10(15)5-8/h2-3,8,10,13-15H,4-7H2,1H3
InChIKeyWFZVCIFOPILDNW-UHFFFAOYSA-N
XLogP0.66
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415550
methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 114543965
methyl 5-[[(4-ethylcyclohexyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415880
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415366
methyl 5-[(2-sulfamoylethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415869
methyl 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415372
methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79406171

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate (CID 79416139) is methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCC2CC(O)C2)[nH]1.
What is the InChIKey of methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WFZVCIFOPILDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-17-12(16)11-3-2-9(14-11)7-13-6-8-4-10(15)5-8/h2-3,8,10,13-15H,4-7H2,1H3.
What are the key properties of methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79416139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).