2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

C12H16F5NO3 — CID 86238558

IUPAC2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)COC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO3/c1-7(2)6-21-9(19)8-4-3-5-18(8)10(20)11(13,14)12(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyMAFHRCHNNUDHHP-UHFFFAOYSA-N
MW317.25 g/mol
LogP2.37
Rot. Bonds4

About 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate

2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (PubChem CID 86238558) has the molecular formula C12H16F5NO3 and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
PubChem CID86238558
Molecular FormulaC12H16F5NO3
Molecular Weight317.25 g/mol
Exact Mass317.11
IUPAC Name2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)COC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO3/c1-7(2)6-21-9(19)8-4-3-5-18(8)10(20)11(13,14)12(15,16)17/h7-8H,3-6H2,1-2H3
InChIKeyMAFHRCHNNUDHHP-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Proline, trifluoroacetyl-isopropyl ester
CID 529799
Methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
1-Tert-butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 53401926
2,2,2-trifluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155542762
2,2-difluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155549249
2-fluoroethyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 155555563
4-fluoro-N-acetyl-l-proline methyl ester
CID 14428633
N-Tfa-L-proline methyl ester
CID 14535250
Methyl (2S,4S)-1-Boc-4-trifluoromethylpyrrolidine-2-carboxylate
CID 34174919
cis-Methyl 1-acetyl-4-fluoro-l-prolinate
CID 68784707

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (CID 86238558) is 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is CC(C)COC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is MAFHRCHNNUDHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F5NO3/c1-7(2)6-21-9(19)8-4-3-5-18(8)10(20)11(13,14)12(15,16)17/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 317.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86238558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).