pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

C25H47NO3 — CID 91721436

IUPACpentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-23(27)22-19-18-20-26(22)24(28)25(2,3)4/h22H,5-21H2,1-4H3
InChIKeyNLHQXKLZLUOWLE-UHFFFAOYSA-N
MW409.66 g/mol
LogP6.66
Rot. Bonds15

About pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate

pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91721436) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID91721436
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Namepentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-23(27)22-19-18-20-26(22)24(28)25(2,3)4/h22H,5-21H2,1-4H3
InChIKeyNLHQXKLZLUOWLE-UHFFFAOYSA-N
XLogP6.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 56.66
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

tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
1-O-butyl 2-O-dodecyl pyrrolidine-1,2-dicarboxylate
CID 6424636
4-methylpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721433
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
nonyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91735083
pentyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91735081
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 91695515
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424

Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (CID 91721436) is pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C(C)(C)C.
What is the InChIKey of pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is NLHQXKLZLUOWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-23(27)22-19-18-20-26(22)24(28)25(2,3)4/h22H,5-21H2,1-4H3.
What are the key properties of pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 409.66 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91721436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).