hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate

C18H31NO3 — CID 91695515

IUPAChexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-2-3-4-8-14-22-18(21)16-12-9-13-19(16)17(20)15-10-6-5-7-11-15/h15-16H,2-14H2,1H3
InChIKeyZGLDAQFTJIOHIB-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.68
Rot. Bonds7

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

hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (PubChem CID 91695515) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
PubChem CID91695515
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namehexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate
SMILESCCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1
InChIInChI=1S/C18H31NO3/c1-2-3-4-8-14-22-18(21)16-12-9-13-19(16)17(20)15-10-6-5-7-11-15/h15-16H,2-14H2,1H3
InChIKeyZGLDAQFTJIOHIB-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.68
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

1-O-butyl 2-O-tetradecyl piperidine-1,2-dicarboxylate
CID 91728540
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
2-O-octyl 1-O-propyl piperidine-1,2-dicarboxylate
CID 91725615
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
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436
tetradecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721468
1-O-(2-methoxyethyl) 2-O-octadecyl pyrrolidine-1,2-dicarboxylate
CID 91725946
2-O-decyl 1-O-prop-2-ynyl piperidine-1,2-dicarboxylate
CID 91724315
1-O-prop-2-ynyl 2-O-undecyl piperidine-1,2-dicarboxylate
CID 91724316
nonyl 1-[1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 91735083

Frequently Asked Questions

What is the IUPAC name of hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate (CID 91695515) is hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is CCCCCCOC(=O)C1CCCN1C(=O)C1CCCCC1.
What is the InChIKey of hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZGLDAQFTJIOHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-2-3-4-8-14-22-18(21)16-12-9-13-19(16)17(20)15-10-6-5-7-11-15/h15-16H,2-14H2,1H3.
What are the key properties of hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate?
hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1-(cyclohexanecarbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91695515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).