tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate

C16H27NO4 — CID 13025450

IUPACtert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCN1C(=O)CCC1C=O
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(20)8-6-4-5-7-11-17-13(12-18)9-10-14(17)19/h12-13H,4-11H2,1-3H3
InChIKeySVOKBMSHNIDIQQ-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.47
Rot. Bonds8

About tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate

tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate (PubChem CID 13025450) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
PubChem CID13025450
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCN1C(=O)CCC1C=O
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(20)8-6-4-5-7-11-17-13(12-18)9-10-14(17)19/h12-13H,4-11H2,1-3H3
InChIKeySVOKBMSHNIDIQQ-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.47
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 tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate?
The IUPAC name of tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate (CID 13025450) is tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate.
What is the SMILES notation for tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate?
The canonical SMILES for tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate is CC(C)(C)OC(=O)CCCCCCN1C(=O)CCC1C=O.
What is the InChIKey of tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate?
The InChIKey is SVOKBMSHNIDIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,3)21-15(20)8-6-4-5-7-11-17-13(12-18)9-10-14(17)19/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate?
tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate has a molecular weight of 297.39 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate is sourced from PubChem (CID 13025450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).