pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C17H29NO3 — CID 91695513

IUPACpentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C17H29NO3/c1-2-3-7-13-21-17(20)15-11-8-12-18(15)16(19)14-9-5-4-6-10-14/h14-15H,2-13H2,1H3
InChIKeyNUNBXPMGGQPBDK-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.29
Rot. Bonds6

About pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695513) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695513
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Namepentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C17H29NO3/c1-2-3-7-13-21-17(20)15-11-8-12-18(15)16(19)14-9-5-4-6-10-14/h14-15H,2-13H2,1H3
InChIKeyNUNBXPMGGQPBDK-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.29
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-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695513) is pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is NUNBXPMGGQPBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-2-3-7-13-21-17(20)15-11-8-12-18(15)16(19)14-9-5-4-6-10-14/h14-15H,2-13H2,1H3.
What are the key properties of pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).