ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride

C17H25Cl2N3O2 — CID 69181528

IUPACethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc(-c2ccncc2)[nH]c1C[C@H](N)C(C)C.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/c1-4-22-17(21)13-9-15(12-5-7-19-8-6-12)20-16(13)10-14(18)11(2)3;;/h5-9,11,14,20H,4,10,18H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyVSUSXRQZRKLGFV-UTLKBRERSA-N
MW374.31 g/mol
LogP3.62
Rot. Bonds6

About ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride

ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride (PubChem CID 69181528) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride
PubChem CID69181528
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Nameethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cc(-c2ccncc2)[nH]c1C[C@H](N)C(C)C.Cl.Cl
InChIInChI=1S/C17H23N3O2.2ClH/c1-4-22-17(21)13-9-15(12-5-7-19-8-6-12)20-16(13)10-14(18)11(2)3;;/h5-9,11,14,20H,4,10,18H2,1-3H3;2*1H/t14-;;/m0../s1
InChIKeyVSUSXRQZRKLGFV-UTLKBRERSA-N
XLogP3.62
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride with MolForge

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Related Compounds

ethyl 2-(2-amino-2-cyclopropylethyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 69184204
ethyl 3-cyano-2-oxo-6-pyridin-4-yl-1H-pyridine-4-carboxylate
CID 165453183
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 25193923
ethyl 5-[4-(4-ethoxycarbonyl-5-methyl-1H-pyrrol-2-yl)phenyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 135021728
ethyl 2-[(1Z,3E)-1-(2,4-dimethylcyclobutyl)penta-1,3-dien-3-yl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 89325813
ethyl 6-butyl-2-oxo-5-pyridin-4-yl-1H-pyridine-3-carboxylate
CID 20553774
ethyl 2-(3-morpholin-4-ylphenyl)-5-pyridin-4-yl-1H-pyrrole-3-carboxylate
CID 68945690
ethyl 3-propan-2-ylpyridine-4-carboxylate
CID 131699762
ethyl 6-pyridin-4-ylpyrimidine-4-carboxylate
CID 122239334
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
ethyl 2-methoxy-5-pyridin-4-ylpyridine-3-carboxylate
CID 46317910
ethyl 2-amino-5-[4-(dimethylamino)phenyl]-1H-pyrrole-3-carboxylate
CID 82365141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride (CID 69181528) is ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride is CCOC(=O)c1cc(-c2ccncc2)[nH]c1C[C@H](N)C(C)C.Cl.Cl.
What is the InChIKey of ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride?
The InChIKey is VSUSXRQZRKLGFV-UTLKBRERSA-N. The full InChI is InChI=1S/C17H23N3O2.2ClH/c1-4-22-17(21)13-9-15(12-5-7-19-8-6-12)20-16(13)10-14(18)11(2)3;;/h5-9,11,14,20H,4,10,18H2,1-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride?
ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride has a molecular weight of 374.31 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2-amino-3-methylbutyl]-5-pyridin-4-yl-1H-pyrrole-3-carboxylate;dihydrochloride is sourced from PubChem (CID 69181528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).