tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate

C17H19ClN2O4 — CID 66759082

IUPACtert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccc(Cl)cc3C2=O)C1
InChIInChI=1S/C17H19ClN2O4/c1-17(2,3)24-16(23)19-7-6-11(9-19)20-14(21)12-5-4-10(18)8-13(12)15(20)22/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyCFXCSQSJRWHTAS-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.95
Rot. Bonds1

About tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 66759082) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
PubChem CID66759082
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Nametert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccc(Cl)cc3C2=O)C1
InChIInChI=1S/C17H19ClN2O4/c1-17(2,3)24-16(23)19-7-6-11(9-19)20-14(21)12-5-4-10(18)8-13(12)15(20)22/h4-5,8,11H,6-7,9H2,1-3H3
InChIKeyCFXCSQSJRWHTAS-UHFFFAOYSA-N
XLogP2.95
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
tert-butyl 3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 76644324
tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl (3R,4R)-4-(3,6-dichlorocarbazol-9-yl)-3-hydroxypiperidine-1-carboxylate
CID 90279960
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl (3R)-3-(4-chloro-2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 168686809
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-[5-chloro-2-(difluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58539768
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate (CID 66759082) is tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccc(Cl)cc3C2=O)C1.
What is the InChIKey of tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is CFXCSQSJRWHTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-17(2,3)24-16(23)19-7-6-11(9-19)20-14(21)12-5-4-10(18)8-13(12)15(20)22/h4-5,8,11H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66759082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).