methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate

C16H27NO3 — CID 123723615

IUPACmethyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
SMILESCCCCCCCC=CC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-8-9-12-15(18)17-13-10-11-14(17)16(19)20-2/h9,12,14H,3-8,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyRNLQPTYHTCYXTH-AWEZNQCLSA-N
MW281.40 g/mol
LogP3.07
Rot. Bonds8

About methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate

methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate (PubChem CID 123723615) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
PubChem CID123723615
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Namemethyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
SMILESCCCCCCCC=CC(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C16H27NO3/c1-3-4-5-6-7-8-9-12-15(18)17-13-10-11-14(17)16(19)20-2/h9,12,14H,3-8,10-11,13H2,1-2H3/t14-/m0/s1
InChIKeyRNLQPTYHTCYXTH-AWEZNQCLSA-N
XLogP3.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 60953999
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
2-O-hexyl 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20836886
1-(azepan-1-yl)dec-2-en-1-one
CID 66769739
(E)-1-piperidin-1-yltridec-2-en-1-one
CID 102388697
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylic acid
CID 71587491

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate (CID 123723615) is methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate is CCCCCCCC=CC(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate?
The InChIKey is RNLQPTYHTCYXTH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO3/c1-3-4-5-6-7-8-9-12-15(18)17-13-10-11-14(17)16(19)20-2/h9,12,14H,3-8,10-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate?
methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 123723615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).