dodecanoyl (2S)-pyrrolidine-2-carboxylate

C17H31NO3 — CID 57493357

IUPACdodecanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)21-17(20)15-12-11-14-18-15/h15,18H,2-14H2,1H3/t15-/m0/s1
InChIKeyBTJGZBOMZHZJQR-HNNXBMFYSA-N
MW297.44 g/mol
LogP3.73
Rot. Bonds11

About dodecanoyl (2S)-pyrrolidine-2-carboxylate

dodecanoyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 57493357) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is dodecanoyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedodecanoyl (2S)-pyrrolidine-2-carboxylate
PubChem CID57493357
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namedodecanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)21-17(20)15-12-11-14-18-15/h15,18H,2-14H2,1H3/t15-/m0/s1
InChIKeyBTJGZBOMZHZJQR-HNNXBMFYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Proline cetyl ester
CID 126153
rac-tert-butyl (2R,5R)-5-methylpyrrolidine-2-carboxylate
CID 122163556
Tetradecyl pyrrolidine-2-carboxylate
CID 17846724
Lauroyl Methylaminopropionate
CID 18459715
Decyl pyrrolidine-2-carboxylate
CID 19991649
Octyl pyrrolidine-2-carboxylate
CID 19991669
Dodecyl pyrrolidine-2-carboxylate
CID 22005788
[(2S)-2,6-diaminohexanoyl] (2S)-pyrrolidine-2-carboxylate
CID 54236470
Dodecyl pyrrolidine-2-carboxylate hydrochloride
CID 67900664
(5S)-5-Propyl-L-proline
CID 87390010
Pyroglutamate lauroyl ester
CID 90778333
nonanoyl (2S)-pyrrolidine-2-carboxylate
CID 91147693

Frequently Asked Questions

What is the IUPAC name of dodecanoyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of dodecanoyl (2S)-pyrrolidine-2-carboxylate (CID 57493357) is dodecanoyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for dodecanoyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for dodecanoyl (2S)-pyrrolidine-2-carboxylate is CCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of dodecanoyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is BTJGZBOMZHZJQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-13-16(19)21-17(20)15-12-11-14-18-15/h15,18H,2-14H2,1H3/t15-/m0/s1.
What are the key properties of dodecanoyl (2S)-pyrrolidine-2-carboxylate?
dodecanoyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 57493357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).