decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate

C21H39NO2 — CID 54251210

IUPACdecyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)[C@@H]1CCCN1C1CCCCC1
InChIInChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-12-18-24-21(23)20-16-13-17-22(20)19-14-10-9-11-15-19/h19-20H,2-18H2,1H3/t20-/m0/s1
InChIKeyQWWRGMLAKVZUPW-FQEVSTJZSA-N
MW337.55 g/mol
LogP5.47
Rot. Bonds11

About decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate

decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate (PubChem CID 54251210) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedecyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate
PubChem CID54251210
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Namedecyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)[C@@H]1CCCN1C1CCCCC1
InChIInChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-12-18-24-21(23)20-16-13-17-22(20)19-14-10-9-11-15-19/h19-20H,2-18H2,1H3/t20-/m0/s1
InChIKeyQWWRGMLAKVZUPW-FQEVSTJZSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.47
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

Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
Proline cetyl ester
CID 126153
Proline, N-methyl-, butyl ester
CID 527835
Hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 86010353
Antitumor agent-115
CID 168476172
Octadecyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638310
Octyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638532
Decyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177638647
Tetradecyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177639649
Hexadecyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
CID 177640750
L-Proline, N-valeryl-, hexadecyl ester
CID 91695473

Frequently Asked Questions

What is the IUPAC name of decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate?
The IUPAC name of decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate (CID 54251210) is decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate.
What is the SMILES notation for decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate?
The canonical SMILES for decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate is CCCCCCCCCCOC(=O)[C@@H]1CCCN1C1CCCCC1.
What is the InChIKey of decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate?
The InChIKey is QWWRGMLAKVZUPW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H39NO2/c1-2-3-4-5-6-7-8-12-18-24-21(23)20-16-13-17-22(20)19-14-10-9-11-15-19/h19-20H,2-18H2,1H3/t20-/m0/s1.
What are the key properties of decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate?
decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate has a molecular weight of 337.55 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2S)-1-cyclohexylpyrrolidine-2-carboxylate is sourced from PubChem (CID 54251210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).