heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C29H53NO3 — CID 91695521

IUPACheptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C29H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33-29(32)27-23-20-24-30(27)28(31)26-21-17-16-18-22-26/h26-27H,2-25H2,1H3
InChIKeyQHFQSFXSCPNHGF-UHFFFAOYSA-N
MW463.75 g/mol
LogP7.97
Rot. Bonds18

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

heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695521) has the molecular formula C29H53NO3 and a molecular weight of 463.75 g/mol. Its IUPAC name is heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameheptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695521
Molecular FormulaC29H53NO3
Molecular Weight463.75 g/mol
Exact Mass463.40
IUPAC Nameheptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C29H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33-29(32)27-23-20-24-30(27)28(31)26-21-17-16-18-22-26/h26-27H,2-25H2,1H3
InChIKeyQHFQSFXSCPNHGF-UHFFFAOYSA-N
XLogP7.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 57.97
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 heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695521) is heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is QHFQSFXSCPNHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-33-29(32)27-23-20-24-30(27)28(31)26-21-17-16-18-22-26/h26-27H,2-25H2,1H3.
What are the key properties of heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 463.75 g/mol, XLogP of 7.97, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).