ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride

C13H21ClN2O4 — CID 174500285

IUPACethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)CCCn1ccc(N)c1C(=O)OCC.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-3-18-11(16)6-5-8-15-9-7-10(14)12(15)13(17)19-4-2;/h7,9H,3-6,8,14H2,1-2H3;1H
InChIKeyZLHIAVYEWGDSFW-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.01
Rot. Bonds7

About ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride

ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride (PubChem CID 174500285) has the molecular formula C13H21ClN2O4 and a molecular weight of 304.77 g/mol. Its IUPAC name is ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride
PubChem CID174500285
Molecular FormulaC13H21ClN2O4
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Nameethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride
SMILESCCOC(=O)CCCn1ccc(N)c1C(=O)OCC.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-3-18-11(16)6-5-8-15-9-7-10(14)12(15)13(17)19-4-2;/h7,9H,3-6,8,14H2,1-2H3;1H
InChIKeyZLHIAVYEWGDSFW-UHFFFAOYSA-N
XLogP2.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 3066545
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
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CID 58803600
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
CID 105421735
ethyl 3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylate
CID 105421684
ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 178045868
ethyl 4-(4-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indol-1-yl)butanoate
CID 64580112
ethyl 4-[5-[amino(phenyl)methyl]imidazol-1-yl]butanoate
CID 114706337
ethyl 6-(7-chloroindol-1-yl)hexanoate
CID 103474240
ethyl 4-[5-(chloromethyl)imidazol-1-yl]butanoate;hydrochloride
CID 174382996
diethyl hexanedioate
CID 160747628
ethyl 4-[6,7-bis(ethoxycarbonyloxy)-1-oxoisoquinolin-2-yl]butanoate
CID 10503011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride (CID 174500285) is ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride is CCOC(=O)CCCn1ccc(N)c1C(=O)OCC.Cl.
What is the InChIKey of ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride?
The InChIKey is ZLHIAVYEWGDSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4.ClH/c1-3-18-11(16)6-5-8-15-9-7-10(14)12(15)13(17)19-4-2;/h7,9H,3-6,8,14H2,1-2H3;1H.
What are the key properties of ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride?
ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride has a molecular weight of 304.77 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 174500285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).