decanoyl (2S)-pyrrolidine-2-carboxylate

C15H27NO3 — CID 89052284

IUPACdecanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)19-15(18)13-10-9-12-16-13/h13,16H,2-12H2,1H3/t13-/m0/s1
InChIKeyRMJSRTBIDIUVEB-ZDUSSCGKSA-N
MW269.38 g/mol
LogP2.95
Rot. Bonds9

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

decanoyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 89052284) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is decanoyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedecanoyl (2S)-pyrrolidine-2-carboxylate
PubChem CID89052284
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namedecanoyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)19-15(18)13-10-9-12-16-13/h13,16H,2-12H2,1H3/t13-/m0/s1
InChIKeyRMJSRTBIDIUVEB-ZDUSSCGKSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.95
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

tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
CID 90355847
heptyl pyrrolidine-2-carboxylate
CID 14777077
hexanoyl cyclopropanecarboxylate
CID 174962910
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
octyl (2R)-piperidine-2-carboxylate
CID 11096763
hexyl azocane-2-carboxylate
CID 114239843
dodecanoyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 90778333
octadecanoyl 5-oxopyrrolidine-2-carboxylate
CID 21290752
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
piperidin-2-yl octadecanoate
CID 54524837

Frequently Asked Questions

What is the IUPAC name of decanoyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of decanoyl (2S)-pyrrolidine-2-carboxylate (CID 89052284) is decanoyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for decanoyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for decanoyl (2S)-pyrrolidine-2-carboxylate is CCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of decanoyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is RMJSRTBIDIUVEB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)19-15(18)13-10-9-12-16-13/h13,16H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of decanoyl (2S)-pyrrolidine-2-carboxylate?
decanoyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanoyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 89052284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).