(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate

C14H17F2NO2 — CID 69178989

IUPAC(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate
SMILESCC(CCOC(=O)c1cccn1CC1CC1)=C(F)F
InChIInChI=1S/C14H17F2NO2/c1-10(13(15)16)6-8-19-14(18)12-3-2-7-17(12)9-11-4-5-11/h2-3,7,11H,4-6,8-9H2,1H3
InChIKeyKJZZZCSZIUTOFZ-UHFFFAOYSA-N
MW269.29 g/mol
LogP3.62
Rot. Bonds6

About (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate

(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate (PubChem CID 69178989) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate
PubChem CID69178989
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate
SMILESCC(CCOC(=O)c1cccn1CC1CC1)=C(F)F
InChIInChI=1S/C14H17F2NO2/c1-10(13(15)16)6-8-19-14(18)12-3-2-7-17(12)9-11-4-5-11/h2-3,7,11H,4-6,8-9H2,1H3
InChIKeyKJZZZCSZIUTOFZ-UHFFFAOYSA-N
XLogP3.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-difluoro-3-methylbut-3-enyl) 1-(cyanomethyl)pyrrole-2-carboxylate
CID 69182569
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate
CID 175743110
[1-(cyclopropylmethyl)pyrrol-2-yl]-piperazin-1-ylmethanone
CID 82510319
propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609419
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrole-2-carboxylate
CID 102604479
ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
CID 105421997
butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609431
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
CID 105422096
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 102604458
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate?
The IUPAC name of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate (CID 69178989) is (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate.
What is the SMILES notation for (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate?
The canonical SMILES for (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate is CC(CCOC(=O)c1cccn1CC1CC1)=C(F)F.
What is the InChIKey of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate?
The InChIKey is KJZZZCSZIUTOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-10(13(15)16)6-8-19-14(18)12-3-2-7-17(12)9-11-4-5-11/h2-3,7,11H,4-6,8-9H2,1H3.
What are the key properties of (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate?
(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate has a molecular weight of 269.29 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 69178989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).