dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate

C11H13NO6 — CID 163000909

IUPACdimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate
SMILESCOC(=O)C[C@H](OC(=O)c1ccc[nH]1)C(=O)OC
InChIInChI=1S/C11H13NO6/c1-16-9(13)6-8(11(15)17-2)18-10(14)7-4-3-5-12-7/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1
InChIKeyAELXIQYEXYARSD-QMMMGPOBSA-N
MW255.23 g/mol
LogP0.28
Rot. Bonds5

About dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate

dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate (PubChem CID 163000909) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate
PubChem CID163000909
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Namedimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate
SMILESCOC(=O)C[C@H](OC(=O)c1ccc[nH]1)C(=O)OC
InChIInChI=1S/C11H13NO6/c1-16-9(13)6-8(11(15)17-2)18-10(14)7-4-3-5-12-7/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1
InChIKeyAELXIQYEXYARSD-QMMMGPOBSA-N
XLogP0.28
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate?
The IUPAC name of dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate (CID 163000909) is dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate is COC(=O)C[C@H](OC(=O)c1ccc[nH]1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate?
The InChIKey is AELXIQYEXYARSD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO6/c1-16-9(13)6-8(11(15)17-2)18-10(14)7-4-3-5-12-7/h3-5,8,12H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate?
dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate has a molecular weight of 255.23 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(1H-pyrrole-2-carbonyloxy)butanedioate is sourced from PubChem (CID 163000909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).