methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate

C11H13N3O3 — CID 114650527

IUPACmethyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate
SMILESCOC(=O)C(Cn1cccc1C#N)NC(C)=O
InChIInChI=1S/C11H13N3O3/c1-8(15)13-10(11(16)17-2)7-14-5-3-4-9(14)6-12/h3-5,10H,7H2,1-2H3,(H,13,15)
InChIKeyTZFUVLSMNVJZHL-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.04
Rot. Bonds4

About methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate

methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate (PubChem CID 114650527) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate
PubChem CID114650527
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Namemethyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate
SMILESCOC(=O)C(Cn1cccc1C#N)NC(C)=O
InChIInChI=1S/C11H13N3O3/c1-8(15)13-10(11(16)17-2)7-14-5-3-4-9(14)6-12/h3-5,10H,7H2,1-2H3,(H,13,15)
InChIKeyTZFUVLSMNVJZHL-UHFFFAOYSA-N
XLogP0.04
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate (CID 114650527) is methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate is COC(=O)C(Cn1cccc1C#N)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate?
The InChIKey is TZFUVLSMNVJZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-8(15)13-10(11(16)17-2)7-14-5-3-4-9(14)6-12/h3-5,10H,7H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate?
methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate has a molecular weight of 235.24 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-cyanopyrrol-1-yl)propanoate is sourced from PubChem (CID 114650527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).