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

C15H27NO3 — CID 91721432

IUPACpentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-6-7-11-19-13(17)12-9-8-10-16(12)14(18)15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyJEBNKZRPYVOMRV-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.76
Rot. Bonds5

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

pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 91721432) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID91721432
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namepentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C(C)(C)C
InChIInChI=1S/C15H27NO3/c1-5-6-7-11-19-13(17)12-9-8-10-16(12)14(18)15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyJEBNKZRPYVOMRV-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate (CID 91721432) is pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)C(C)(C)C.
What is the InChIKey of pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is JEBNKZRPYVOMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-5-6-7-11-19-13(17)12-9-8-10-16(12)14(18)15(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate?
pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91721432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).