tert-butyl 2-pyrrol-1-ylheptanoate

C15H25NO2 — CID 174581045

IUPACtert-butyl 2-pyrrol-1-ylheptanoate
SMILESCCCCCC(C(=O)OC(C)(C)C)n1cccc1
InChIInChI=1S/C15H25NO2/c1-5-6-7-10-13(16-11-8-9-12-16)14(17)18-15(2,3)4/h8-9,11-13H,5-7,10H2,1-4H3
InChIKeyYFOSBRYAFHMIEC-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 2-pyrrol-1-ylheptanoate

tert-butyl 2-pyrrol-1-ylheptanoate (PubChem CID 174581045) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is tert-butyl 2-pyrrol-1-ylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-pyrrol-1-ylheptanoate
PubChem CID174581045
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nametert-butyl 2-pyrrol-1-ylheptanoate
SMILESCCCCCC(C(=O)OC(C)(C)C)n1cccc1
InChIInChI=1S/C15H25NO2/c1-5-6-7-10-13(16-11-8-9-12-16)14(17)18-15(2,3)4/h8-9,11-13H,5-7,10H2,1-4H3
InChIKeyYFOSBRYAFHMIEC-UHFFFAOYSA-N
XLogP3.95
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrol-1-ylhexanamide
CID 175737735
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
tert-butyl 2-aminooctadecanoate
CID 85318598
tert-butyl 2-propyldecanoate
CID 141018568
methyl (2R)-2-pyrrol-1-ylpentanoate
CID 101386309
tert-butyl (2R)-2-bromoundecanoate
CID 139709166
tert-butyl 2-ethylnonanoate;ethane
CID 175268802
2-[(2-methylpropan-2-yl)oxycarbonyl]icosanoic acid
CID 177254544
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 87496644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-pyrrol-1-ylheptanoate?
The IUPAC name of tert-butyl 2-pyrrol-1-ylheptanoate (CID 174581045) is tert-butyl 2-pyrrol-1-ylheptanoate.
What is the SMILES notation for tert-butyl 2-pyrrol-1-ylheptanoate?
The canonical SMILES for tert-butyl 2-pyrrol-1-ylheptanoate is CCCCCC(C(=O)OC(C)(C)C)n1cccc1.
What is the InChIKey of tert-butyl 2-pyrrol-1-ylheptanoate?
The InChIKey is YFOSBRYAFHMIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-6-7-10-13(16-11-8-9-12-16)14(17)18-15(2,3)4/h8-9,11-13H,5-7,10H2,1-4H3.
What are the key properties of tert-butyl 2-pyrrol-1-ylheptanoate?
tert-butyl 2-pyrrol-1-ylheptanoate has a molecular weight of 251.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-pyrrol-1-ylheptanoate is sourced from PubChem (CID 174581045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).