ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride

C10H18ClN3O2 — CID 166516952

IUPACethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]cc(CN(C)C)c1N.Cl
InChIInChI=1S/C10H17N3O2.ClH/c1-4-15-10(14)9-8(11)7(5-12-9)6-13(2)3;/h5,12H,4,6,11H2,1-3H3;1H
InChIKeyDCGRQZPHJQGBSU-UHFFFAOYSA-N
MW247.73 g/mol
LogP1.26
Rot. Bonds4

About ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride

ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride (PubChem CID 166516952) has the molecular formula C10H18ClN3O2 and a molecular weight of 247.73 g/mol. Its IUPAC name is ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
PubChem CID166516952
Molecular FormulaC10H18ClN3O2
Molecular Weight247.73 g/mol
Exact Mass247.11
IUPAC Nameethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]cc(CN(C)C)c1N.Cl
InChIInChI=1S/C10H17N3O2.ClH/c1-4-15-10(14)9-8(11)7(5-12-9)6-13(2)3;/h5,12H,4,6,11H2,1-3H3;1H
InChIKeyDCGRQZPHJQGBSU-UHFFFAOYSA-N
XLogP1.26
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride (CID 166516952) is ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride is CCOC(=O)c1[nH]cc(CN(C)C)c1N.Cl.
What is the InChIKey of ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
The InChIKey is DCGRQZPHJQGBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2.ClH/c1-4-15-10(14)9-8(11)7(5-12-9)6-13(2)3;/h5,12H,4,6,11H2,1-3H3;1H.
What are the key properties of ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride?
ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride has a molecular weight of 247.73 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 166516952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).