methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate

C17H27NO4 — CID 163058486

IUPACmethyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
SMILESCC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-11-15(19)13(2)16(20)18-12-9-10-14(18)17(21)22-3/h4-5,13-14H,6-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyDOXJLUOLFLRQHW-KBPBESRZSA-N
MW309.41 g/mol
LogP2.49
Rot. Bonds8

About methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 163058486) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
PubChem CID163058486
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Namemethyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate
SMILESCC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C17H27NO4/c1-4-5-6-7-8-11-15(19)13(2)16(20)18-12-9-10-14(18)17(21)22-3/h4-5,13-14H,6-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyDOXJLUOLFLRQHW-KBPBESRZSA-N
XLogP2.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate (CID 163058486) is methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate is CC=CCCCCC(=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is DOXJLUOLFLRQHW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27NO4/c1-4-5-6-7-8-11-15(19)13(2)16(20)18-12-9-10-14(18)17(21)22-3/h4-5,13-14H,6-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-methyl-3-oxodec-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163058486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).