diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate

C16H20N2O4 — CID 86039346

IUPACdiethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H20N2O4/c1-3-21-15(19)14(16(20)22-4-2)13(11-7-5-9-17-11)12-8-6-10-18-12/h5-10,13-14,17-18H,3-4H2,1-2H3
InChIKeyXMRIWBVNSCACHU-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.22
Rot. Bonds7

About diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate

diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate (PubChem CID 86039346) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
PubChem CID86039346
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namediethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc[nH]1)c1ccc[nH]1
InChIInChI=1S/C16H20N2O4/c1-3-21-15(19)14(16(20)22-4-2)13(11-7-5-9-17-11)12-8-6-10-18-12/h5-10,13-14,17-18H,3-4H2,1-2H3
InChIKeyXMRIWBVNSCACHU-UHFFFAOYSA-N
XLogP2.22
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 101221503
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
CID 171240215
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171867443
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
CID 171240216
ethyl 2-acetyl-5-ethoxy-5-hydroxy-4-nitro-3-(1H-pyrrol-2-yl)pent-4-enoate
CID 152756132
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846
ethoxy(1H-pyrrol-2-yl)methanol
CID 163959150
methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 83528987
1-(1H-pyrrol-2-yl)butan-1-ol
CID 57024972
4-ethoxy-3-ethoxycarbonyl-4-oxo-2-phenylbutanoic acid
CID 102417452
1-O-methyl 3-O-propan-2-yl 2-(1H-pyrrol-2-yl)propanedioate
CID 10105075
1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
CID 174516218

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate (CID 86039346) is diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccc[nH]1)c1ccc[nH]1.
What is the InChIKey of diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate?
The InChIKey is XMRIWBVNSCACHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-3-21-15(19)14(16(20)22-4-2)13(11-7-5-9-17-11)12-8-6-10-18-12/h5-10,13-14,17-18H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate?
diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate has a molecular weight of 304.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate is sourced from PubChem (CID 86039346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).