ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate

C13H17NO2 — CID 105421735

IUPACethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
SMILESC#CCCCn1ccc(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO2/c1-4-6-7-9-14-10-8-11(3)12(14)13(15)16-5-2/h1,8,10H,5-7,9H2,2-3H3
InChIKeyDVKXMPSVMDSUIS-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate

ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate (PubChem CID 105421735) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
PubChem CID105421735
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate
SMILESC#CCCCn1ccc(C)c1C(=O)OCC
InChIInChI=1S/C13H17NO2/c1-4-6-7-9-14-10-8-11(3)12(14)13(15)16-5-2/h1,8,10H,5-7,9H2,2-3H3
InChIKeyDVKXMPSVMDSUIS-UHFFFAOYSA-N
XLogP2.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-methyl-1-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxylate
CID 105421684
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
1-(3-cyanopropyl)-3-methylpyrrole-2-carboxylic acid
CID 102604606
ethyl 1-(2-imidazol-1-ylethyl)-3-methylpyrrole-2-carboxylate
CID 105421743
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 3-amino-1-(4-ethoxy-4-oxobutyl)pyrrole-2-carboxylate;hydrochloride
CID 174500285
ethyl 1-formyl-3-methylpyrrole-2-carboxylate
CID 141045706
ethyl 3-fluoro-1-(2-fluoroethyl)pyrrole-2-carboxylate
CID 178045868
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421801
ethyl 3-methyl-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105421687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate (CID 105421735) is ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate is C#CCCCn1ccc(C)c1C(=O)OCC.
What is the InChIKey of ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate?
The InChIKey is DVKXMPSVMDSUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-6-7-9-14-10-8-11(3)12(14)13(15)16-5-2/h1,8,10H,5-7,9H2,2-3H3.
What are the key properties of ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate?
ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-pent-4-ynylpyrrole-2-carboxylate is sourced from PubChem (CID 105421735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).