ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate

C9H13NO4 — CID 171867443

IUPACethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc[nH]1
InChIInChI=1S/C9H13NO4/c1-2-14-9(13)8(12)7(11)6-4-3-5-10-6/h3-5,7-8,10-12H,2H2,1H3
InChIKeyGTXPMZDXSHCQNC-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.03
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate

ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 171867443) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
PubChem CID171867443
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc[nH]1
InChIInChI=1S/C9H13NO4/c1-2-14-9(13)8(12)7(11)6-4-3-5-10-6/h3-5,7-8,10-12H,2H2,1H3
InChIKeyGTXPMZDXSHCQNC-UHFFFAOYSA-N
XLogP-0.03
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,3R)-2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 101221503
methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171865398
diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
CID 171240215
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
CID 171240216
ethoxy(1H-pyrrol-2-yl)methanol
CID 163959150
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
1-(1H-pyrrol-2-yl)butan-1-ol
CID 57024972
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
(1S)-1-(1H-pyrrol-2-yl)propan-1-ol
CID 78962664

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate (CID 171867443) is ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate is CCOC(=O)C(O)C(O)c1ccc[nH]1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is GTXPMZDXSHCQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-14-9(13)8(12)7(11)6-4-3-5-10-6/h3-5,7-8,10-12H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 199.21 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 171867443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).