pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C18H25F5N2O4 — CID 91735081

IUPACpentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F5N2O4/c1-2-3-4-11-29-15(27)13-8-6-9-24(13)14(26)12-7-5-10-25(12)16(28)17(19,20)18(21,22)23/h12-13H,2-11H2,1H3
InChIKeyYZGRCSHCZHERBZ-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.90
Rot. Bonds7

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

pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 91735081) has the molecular formula C18H25F5N2O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID91735081
Molecular FormulaC18H25F5N2O4
Molecular Weight428.40 g/mol
Exact Mass428.17
IUPAC Namepentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H25F5N2O4/c1-2-3-4-11-29-15(27)13-8-6-9-24(13)14(26)12-7-5-10-25(12)16(28)17(19,20)18(21,22)23/h12-13H,2-11H2,1H3
InChIKeyYZGRCSHCZHERBZ-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

nonyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91735083
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
propyl (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 91979210
pentyl 1-[1-(2-chloroethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91726883
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 91695515
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
pentyl 1-(1-prop-2-ynoxycarbonylpyrrolidine-2-carbonyl)pyrrolidine-2-carboxylate
CID 91721216
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
ethyl 1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylate
CID 86238608

Frequently Asked Questions

What is the IUPAC name of pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 91735081) is pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is YZGRCSHCZHERBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F5N2O4/c1-2-3-4-11-29-15(27)13-8-6-9-24(13)14(26)12-7-5-10-25(12)16(28)17(19,20)18(21,22)23/h12-13H,2-11H2,1H3.
What are the key properties of pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 428.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91735081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).