tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

C18H19ClN2O4 — CID 154698806

IUPACtert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(N3C(=O)c4ccc(Cl)cc4C3=O)(C1)C2
InChIInChI=1S/C18H19ClN2O4/c1-16(2,3)25-15(24)20-17-7-18(8-17,9-17)21-13(22)11-5-4-10(19)6-12(11)14(21)23/h4-6H,7-9H2,1-3H3,(H,20,24)
InChIKeyMDDYDEOAROUKJD-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 154698806) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID154698806
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Nametert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(N3C(=O)c4ccc(Cl)cc4C3=O)(C1)C2
InChIInChI=1S/C18H19ClN2O4/c1-16(2,3)25-15(24)20-17-7-18(8-17,9-17)21-13(22)11-5-4-10(19)6-12(11)14(21)23/h4-6H,7-9H2,1-3H3,(H,20,24)
InChIKeyMDDYDEOAROUKJD-UHFFFAOYSA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-(4-chloro-3-fluorophenyl)pyrrol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155634451
tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155634439
tert-butyl N-[3-(4-hydroxypyrazol-1-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
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tert-butyl N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
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tert-butyl 3-(5-chloro-1,3-dioxoisoindol-2-yl)pyrrolidine-1-carboxylate
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tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate
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tert-butyl N-(5-chloro-3-cyano-1-methyl-2-oxoindol-3-yl)carbamate
CID 102430954
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] formate
CID 168724937
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
CID 170945244
tert-butyl N-[3-(4-formylphenoxy)-1-bicyclo[1.1.1]pentanyl]carbamate
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tert-butyl 5-chloro-2,3-dioxoindole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 154698806) is tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(N3C(=O)c4ccc(Cl)cc4C3=O)(C1)C2.
What is the InChIKey of tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is MDDYDEOAROUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-16(2,3)25-15(24)20-17-7-18(8-17,9-17)21-13(22)11-5-4-10(19)6-12(11)14(21)23/h4-6H,7-9H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 362.81 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 154698806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).