methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate

C12H18N2O2 — CID 79103308

IUPACmethyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate
SMILESCNC(c1ccn(CC(=O)OC)c1)C1CC1
InChIInChI=1S/C12H18N2O2/c1-13-12(9-3-4-9)10-5-6-14(7-10)8-11(15)16-2/h5-7,9,12-13H,3-4,8H2,1-2H3
InChIKeyVPOWWJXLXATHTI-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.33
Rot. Bonds5

About methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate

methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate (PubChem CID 79103308) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate
PubChem CID79103308
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Namemethyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate
SMILESCNC(c1ccn(CC(=O)OC)c1)C1CC1
InChIInChI=1S/C12H18N2O2/c1-13-12(9-3-4-9)10-5-6-14(7-10)8-11(15)16-2/h5-7,9,12-13H,3-4,8H2,1-2H3
InChIKeyVPOWWJXLXATHTI-UHFFFAOYSA-N
XLogP1.33
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate (CID 79103308) is methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate is CNC(c1ccn(CC(=O)OC)c1)C1CC1.
What is the InChIKey of methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate?
The InChIKey is VPOWWJXLXATHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-13-12(9-3-4-9)10-5-6-14(7-10)8-11(15)16-2/h5-7,9,12-13H,3-4,8H2,1-2H3.
What are the key properties of methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate?
methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate has a molecular weight of 222.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[cyclopropyl(methylamino)methyl]pyrrol-1-yl]acetate is sourced from PubChem (CID 79103308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).