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

C8H11NO4 — CID 171865398

IUPACmethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc[nH]1
InChIInChI=1S/C8H11NO4/c1-13-8(12)7(11)6(10)5-3-2-4-9-5/h2-4,6-7,9-11H,1H3
InChIKeyFVRGCZDUODVRCP-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.42
Rot. Bonds3

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

methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 171865398) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
PubChem CID171865398
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
SMILESCOC(=O)C(O)C(O)c1ccc[nH]1
InChIInChI=1S/C8H11NO4/c1-13-8(12)7(11)6(10)5-3-2-4-9-5/h2-4,6-7,9-11H,1H3
InChIKeyFVRGCZDUODVRCP-UHFFFAOYSA-N
XLogP-0.42
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.42
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
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171867443
methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 83528987
1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate
CID 10105075
methyl 2-(cyclopropylamino)-2-(1H-pyrrol-2-yl)acetate
CID 116857352
methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
CID 116940134
methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
CID 171240203
4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate
CID 91009183
(2R)-2-methoxy-2-(1H-pyrrol-2-yl)acetic acid
CID 170443504
methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl 2-[hydroxy(1H-pyrrol-2-yl)methyl]oxirane-2-carboxylate
CID 71477654

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate (CID 171865398) is methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate is COC(=O)C(O)C(O)c1ccc[nH]1.
What is the InChIKey of methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is FVRGCZDUODVRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-8(12)7(11)6(10)5-3-2-4-9-5/h2-4,6-7,9-11H,1H3.
What are the key properties of methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate?
methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 185.18 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 171865398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).