methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate

C11H16N2O3 — CID 116959414

IUPACmethyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate
SMILESCNC(c1ccc[nH]1)C1(C(=O)OC)COC1
InChIInChI=1S/C11H16N2O3/c1-12-9(8-4-3-5-13-8)11(6-16-7-11)10(14)15-2/h3-5,9,12-13H,6-7H2,1-2H3
InChIKeySBRCJBQLOHRMSD-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.46
Rot. Bonds4

About methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate

methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate (PubChem CID 116959414) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate
PubChem CID116959414
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Namemethyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate
SMILESCNC(c1ccc[nH]1)C1(C(=O)OC)COC1
InChIInChI=1S/C11H16N2O3/c1-12-9(8-4-3-5-13-8)11(6-16-7-11)10(14)15-2/h3-5,9,12-13H,6-7H2,1-2H3
InChIKeySBRCJBQLOHRMSD-UHFFFAOYSA-N
XLogP0.46
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate (CID 116959414) is methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate is CNC(c1ccc[nH]1)C1(C(=O)OC)COC1.
What is the InChIKey of methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate?
The InChIKey is SBRCJBQLOHRMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-12-9(8-4-3-5-13-8)11(6-16-7-11)10(14)15-2/h3-5,9,12-13H,6-7H2,1-2H3.
What are the key properties of methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate?
methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methylamino(1H-pyrrol-2-yl)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 116959414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).