methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate

C8H12N2O2 — CID 130002336

IUPACmethyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]cc1C(C)N
InChIInChI=1S/C8H12N2O2/c1-5(9)6-3-10-4-7(6)8(11)12-2/h3-5,10H,9H2,1-2H3
InChIKeyMVRGUOYNDSZSSQ-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.82
Rot. Bonds2

About methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate

methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate (PubChem CID 130002336) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate
PubChem CID130002336
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]cc1C(C)N
InChIInChI=1S/C8H12N2O2/c1-5(9)6-3-10-4-7(6)8(11)12-2/h3-5,10H,9H2,1-2H3
InChIKeyMVRGUOYNDSZSSQ-UHFFFAOYSA-N
XLogP0.82
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate (CID 130002336) is methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]cc1C(C)N.
What is the InChIKey of methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is MVRGUOYNDSZSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-5(9)6-3-10-4-7(6)8(11)12-2/h3-5,10H,9H2,1-2H3.
What are the key properties of methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate?
methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-aminoethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 130002336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).