methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate

C17H27F2NO2 — CID 155368026

IUPACmethyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate
SMILESCCCCCCCCCC(F)(F)Cn1ccc(C(=O)OC)c1
InChIInChI=1S/C17H27F2NO2/c1-3-4-5-6-7-8-9-11-17(18,19)14-20-12-10-15(13-20)16(21)22-2/h10,12-13H,3-9,11,14H2,1-2H3
InChIKeySPIZARRILPJGLS-UHFFFAOYSA-N
MW315.40 g/mol
LogP5.05
Rot. Bonds11

About methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate

methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate (PubChem CID 155368026) has the molecular formula C17H27F2NO2 and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate
PubChem CID155368026
Molecular FormulaC17H27F2NO2
Molecular Weight315.40 g/mol
Exact Mass315.20
IUPAC Namemethyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate
SMILESCCCCCCCCCC(F)(F)Cn1ccc(C(=O)OC)c1
InChIInChI=1S/C17H27F2NO2/c1-3-4-5-6-7-8-9-11-17(18,19)14-20-12-10-15(13-20)16(21)22-2/h10,12-13H,3-9,11,14H2,1-2H3
InChIKeySPIZARRILPJGLS-UHFFFAOYSA-N
XLogP5.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040
methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate
CID 146261082
1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid
CID 155368041
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-nonanoylbenzoate
CID 70923237
benzyl 1-butylpyrrole-3-carboxylate
CID 162515567
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl benzoate;pentane
CID 142510193
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
1-[2-(butylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79103342

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate (CID 155368026) is methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate is CCCCCCCCCC(F)(F)Cn1ccc(C(=O)OC)c1.
What is the InChIKey of methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate?
The InChIKey is SPIZARRILPJGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO2/c1-3-4-5-6-7-8-9-11-17(18,19)14-20-12-10-15(13-20)16(21)22-2/h10,12-13H,3-9,11,14H2,1-2H3.
What are the key properties of methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate?
methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate has a molecular weight of 315.40 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-difluoroundecyl)pyrrole-3-carboxylate is sourced from PubChem (CID 155368026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).