9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate

C19H29NO5 — CID 57223565

IUPAC9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate
SMILESCCOC(=O)CC(CCCC(=O)CC(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C19H29NO5/c1-5-24-17(22)12-14(16-10-7-11-20-16)8-6-9-15(21)13-18(23)25-19(2,3)4/h7,10-11,14,20H,5-6,8-9,12-13H2,1-4H3
InChIKeyORXDXHHYDLYBRE-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.52
Rot. Bonds10

About 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate

9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate (PubChem CID 57223565) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate.

Molecular Properties

Compound Name9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate
PubChem CID57223565
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate
SMILESCCOC(=O)CC(CCCC(=O)CC(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C19H29NO5/c1-5-24-17(22)12-14(16-10-7-11-20-16)8-6-9-15(21)13-18(23)25-19(2,3)4/h7,10-11,14,20H,5-6,8-9,12-13H2,1-4H3
InChIKeyORXDXHHYDLYBRE-UHFFFAOYSA-N
XLogP3.52
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate
CID 10959246
ethyl (2S,3R)-2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 101221503
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171867443
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
CID 174823167
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
diethyl 3,16-dioxooctadecanedioate
CID 23533061
ethyl 7-methyl-3-oxooct-7-enoate
CID 86161613
2-heptan-3-yl-1H-pyrrole
CID 151647430
ethyl 4-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]pentanoate
CID 102560844
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate?
The IUPAC name of 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate (CID 57223565) is 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate.
What is the SMILES notation for 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate?
The canonical SMILES for 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate is CCOC(=O)CC(CCCC(=O)CC(=O)OC(C)(C)C)c1ccc[nH]1.
What is the InChIKey of 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate?
The InChIKey is ORXDXHHYDLYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-5-24-17(22)12-14(16-10-7-11-20-16)8-6-9-15(21)13-18(23)25-19(2,3)4/h7,10-11,14,20H,5-6,8-9,12-13H2,1-4H3.
What are the key properties of 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate?
9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate has a molecular weight of 351.44 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate is sourced from PubChem (CID 57223565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).