prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate

C12H13NO3 — CID 82534060

IUPACprop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate
SMILESC#CCOC(=O)C(CC)n1cccc1C=O
InChIInChI=1S/C12H13NO3/c1-3-8-16-12(15)11(4-2)13-7-5-6-10(13)9-14/h1,5-7,9,11H,4,8H2,2H3
InChIKeyLPSIINQGIIFZFM-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.43
Rot. Bonds5

About prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate

prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate (PubChem CID 82534060) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate
PubChem CID82534060
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameprop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate
SMILESC#CCOC(=O)C(CC)n1cccc1C=O
InChIInChI=1S/C12H13NO3/c1-3-8-16-12(15)11(4-2)13-7-5-6-10(13)9-14/h1,5-7,9,11H,4,8H2,2H3
InChIKeyLPSIINQGIIFZFM-UHFFFAOYSA-N
XLogP1.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
1-[(2S)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059391
methyl (2S)-2-(2-formylpyrrol-1-yl)-4-phenylbutanoate
CID 164884512
prop-2-ynyl 2-phenylbutanoate
CID 78790069
1-(2-ethylbutanoyl)pyrrole-2-carbaldehyde
CID 82062159
2-(2-formylpyrrol-1-yl)heptanedioic acid
CID 88796877
prop-2-ynyl 2-chlorobutanoate
CID 527679
1-[(1S)-1-phenylethyl]pyrrole-2-carbaldehyde
CID 40800229
prop-2-ynyl 2-(N-ethylanilino)propanoate
CID 23345915
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
1-(1-cyclopropylethyl)pyrrole-2-carbaldehyde
CID 43533732
2-[4-(1-oxo-1-prop-2-ynoxybutan-2-yl)sulfanylphenyl]acetic acid
CID 82533975

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate?
The IUPAC name of prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate (CID 82534060) is prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate.
What is the SMILES notation for prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate?
The canonical SMILES for prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate is C#CCOC(=O)C(CC)n1cccc1C=O.
What is the InChIKey of prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate?
The InChIKey is LPSIINQGIIFZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-8-16-12(15)11(4-2)13-7-5-6-10(13)9-14/h1,5-7,9,11H,4,8H2,2H3.
What are the key properties of prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate?
prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate has a molecular weight of 219.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(2-formylpyrrol-1-yl)butanoate is sourced from PubChem (CID 82534060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).