(2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H33NO6 — CID 135012791

IUPAC(2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCCCCC[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO6/c1-5-25-16(21)11-9-7-6-8-10-14-12-13-15(17(22)23)20(14)18(24)26-19(2,3)4/h14-15H,5-13H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyHSFJRJSGSLRKLR-GJZGRUSLSA-N
MW371.47 g/mol
LogP3.74
Rot. Bonds9

About (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 135012791) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID135012791
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name(2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCCCCC[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO6/c1-5-25-16(21)11-9-7-6-8-10-14-12-13-15(17(22)23)20(14)18(24)26-19(2,3)4/h14-15H,5-13H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
InChIKeyHSFJRJSGSLRKLR-GJZGRUSLSA-N
XLogP3.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 135012791) is (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCOC(=O)CCCCCC[C@H]1CC[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HSFJRJSGSLRKLR-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H33NO6/c1-5-25-16(21)11-9-7-6-8-10-14-12-13-15(17(22)23)20(14)18(24)26-19(2,3)4/h14-15H,5-13H2,1-4H3,(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.47 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(7-ethoxy-7-oxoheptyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135012791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).