4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

C17H16N2O3 — CID 71971773

IUPAC4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)OCCC#Cc1ccccc1
InChIInChI=1S/C17H16N2O3/c1-19-12-14(16(18)20)11-15(19)17(21)22-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,6,10H2,1H3,(H2,18,20)
InChIKeyGMTIPZMQRZEGER-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.72
Rot. Bonds4

About 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 71971773) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID71971773
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)OCCC#Cc1ccccc1
InChIInChI=1S/C17H16N2O3/c1-19-12-14(16(18)20)11-15(19)17(21)22-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,6,10H2,1H3,(H2,18,20)
InChIKeyGMTIPZMQRZEGER-UHFFFAOYSA-N
XLogP1.72
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxypropyl 4-amino-1-methylpyrrole-2-carboxylate
CID 62936461
1-methyl-4-(2-phenylsulfanylacetyl)pyrrole-2-carboxamide
CID 34563226
(4-bromothiophen-2-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 75378891
4-cyanobutyl 4-cyano-1-methylpyrrole-2-carboxylate
CID 71974891
[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 97055873
4-(4-methylphenyl)but-3-ynyl carbamate
CID 135084426
methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
CID 71503765
3-(1-methylpyrrole-2-carbonyl)oxypropyl 1-methylpyrrole-2-carboxylate
CID 55400779
4-(2-phenylethynyl)benzamide
CID 23130608
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrole-3-carboxamide;hydrochloride
CID 120743415
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
4-trimethylsilylbut-3-ynyl benzoate
CID 15214161

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 71971773) is 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is Cn1cc(C(N)=O)cc1C(=O)OCCC#Cc1ccccc1.
What is the InChIKey of 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is GMTIPZMQRZEGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-19-12-14(16(18)20)11-15(19)17(21)22-10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11-12H,6,10H2,1H3,(H2,18,20).
What are the key properties of 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 71971773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).