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

C13H18F5NO3 — CID 91735112

IUPACpentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F5NO3/c1-2-3-4-8-22-10(20)9-6-5-7-19(9)11(21)12(14,15)13(16,17)18/h9H,2-8H2,1H3
InChIKeyODIMTPWSPZZDJV-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.91
Rot. Bonds6

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

pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91735112) has the molecular formula C13H18F5NO3 and a molecular weight of 331.28 g/mol. Its IUPAC name is pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
PubChem CID91735112
Molecular FormulaC13H18F5NO3
Molecular Weight331.28 g/mol
Exact Mass331.12
IUPAC Namepentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F5NO3/c1-2-3-4-8-22-10(20)9-6-5-7-19(9)11(21)12(14,15)13(16,17)18/h9H,2-8H2,1H3
InChIKeyODIMTPWSPZZDJV-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Proline, trifluoroacetyl-isopropyl ester
CID 529799
N-(Heptafluorobutyryl)proline propyl ester
CID 622261
Methyl isobutyryl-L-prolinate
CID 15283061
Methyl 1-acetylpyrrolidine-2-carboxylate
CID 550999
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

Frequently Asked Questions

What is the IUPAC name of pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate (CID 91735112) is pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is ODIMTPWSPZZDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F5NO3/c1-2-3-4-8-22-10(20)9-6-5-7-19(9)11(21)12(14,15)13(16,17)18/h9H,2-8H2,1H3.
What are the key properties of pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate?
pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 331.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91735112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).