tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate

C20H28Cl2N2O5 — CID 163241138

IUPACtert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC(CCO)c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C20H28Cl2N2O5/c1-20(2,3)29-19(28)24-8-6-13(11-24)23-16(27)10-12(7-9-25)17-15(26)5-4-14(21)18(17)22/h4-5,12-13,25-26H,6-11H2,1-3H3,(H,23,27)
InChIKeyNQRQWIUGTWNJEN-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 163241138) has the molecular formula C20H28Cl2N2O5 and a molecular weight of 447.36 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate
PubChem CID163241138
Molecular FormulaC20H28Cl2N2O5
Molecular Weight447.36 g/mol
Exact Mass446.14
IUPAC Nametert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)CC(CCO)c2c(O)ccc(Cl)c2Cl)C1
InChIInChI=1S/C20H28Cl2N2O5/c1-20(2,3)29-19(28)24-8-6-13(11-24)23-16(27)10-12(7-9-25)17-15(26)5-4-14(21)18(17)22/h4-5,12-13,25-26H,6-11H2,1-3H3,(H,23,27)
InChIKeyNQRQWIUGTWNJEN-UHFFFAOYSA-N
XLogP3.68
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate 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

tert-butyl (3S)-3-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 90886910
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230
tert-butyl 3-(2,2-dimethylpropanoylamino)pyrrolidine-1-carboxylate
CID 171505314
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
tert-butyl 3-[[(2,3-dichloro-6-hydroxyphenyl)-pyridin-4-ylmethyl]carbamoyl]azetidine-1-carboxylate
CID 156723335
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate (CID 163241138) is tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)CC(CCO)c2c(O)ccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is NQRQWIUGTWNJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O5/c1-20(2,3)29-19(28)24-8-6-13(11-24)23-16(27)10-12(7-9-25)17-15(26)5-4-14(21)18(17)22/h4-5,12-13,25-26H,6-11H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 447.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2,3-dichloro-6-hydroxyphenyl)-5-hydroxypentanoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163241138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).