ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate

C12H18N2O5 — CID 170831399

IUPACethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(O)CNC(C)=O)[nH]1
InChIInChI=1S/C12H18N2O5/c1-3-19-12(18)9-5-4-8(14-9)11(17)10(16)6-13-7(2)15/h4-5,10-11,14,16-17H,3,6H2,1-2H3,(H,13,15)
InChIKeyXNLLTOYXQVJMIS-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.28
Rot. Bonds6

About ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate

ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate (PubChem CID 170831399) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate
PubChem CID170831399
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Nameethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(O)C(O)CNC(C)=O)[nH]1
InChIInChI=1S/C12H18N2O5/c1-3-19-12(18)9-5-4-8(14-9)11(17)10(16)6-13-7(2)15/h4-5,10-11,14,16-17H,3,6H2,1-2H3,(H,13,15)
InChIKeyXNLLTOYXQVJMIS-UHFFFAOYSA-N
XLogP-0.28
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-5-carboxylate
CID 170830493
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetate
CID 170830919
ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenoxy]acetate
CID 170831267
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[2,3-dihydroxy-3-(2-methyl-6-oxo-1H-pyridin-3-yl)propyl]acetamide
CID 170829833
2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate
CID 852479
ethyl 6-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate
CID 171856940
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)-2-methylphenyl]propyl]acetamide
CID 170830007
N-[3-(6-amino-2-methyl-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170829714
N-[3-(3-acetyl-4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830543
N-[3-[4-(hydrazinecarbonyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170830453

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate (CID 170831399) is ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(C(O)C(O)CNC(C)=O)[nH]1.
What is the InChIKey of ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate?
The InChIKey is XNLLTOYXQVJMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-19-12(18)9-5-4-8(14-9)11(17)10(16)6-13-7(2)15/h4-5,10-11,14,16-17H,3,6H2,1-2H3,(H,13,15).
What are the key properties of ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate?
ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate has a molecular weight of 270.28 g/mol, XLogP of -0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170831399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).