ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate

C16H27NO4 — CID 59075101

IUPACethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C(C)(C)C[C@@H]1C=O
InChIInChI=1S/C16H27NO4/c1-4-21-14(19)9-7-5-6-8-10-17-13(12-18)11-16(2,3)15(17)20/h12-13H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyQJLXSSWUEGVQBV-CYBMUJFWSA-N
MW297.40 g/mol
LogP2.33
Rot. Bonds9

About ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate

ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 59075101) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID59075101
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nameethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C(C)(C)C[C@@H]1C=O
InChIInChI=1S/C16H27NO4/c1-4-21-14(19)9-7-5-6-8-10-17-13(12-18)11-16(2,3)15(17)20/h12-13H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyQJLXSSWUEGVQBV-CYBMUJFWSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate (CID 59075101) is ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)C(C)(C)C[C@@H]1C=O.
What is the InChIKey of ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is QJLXSSWUEGVQBV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27NO4/c1-4-21-14(19)9-7-5-6-8-10-17-13(12-18)11-16(2,3)15(17)20/h12-13H,4-11H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 297.40 g/mol, XLogP of 2.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(5R)-5-formyl-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 59075101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).