tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate

C23H29N3O6 — CID 150738087

IUPACtert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(N3CCOCC3)c(NC(=O)CC(=O)C3CC3)cc2C1=O
InChIInChI=1S/C23H29N3O6/c1-23(2,3)32-22(30)26-13-15-10-18(25-6-8-31-9-7-25)17(11-16(15)21(26)29)24-20(28)12-19(27)14-4-5-14/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,28)
InChIKeyJTGDFLBDJXAVDU-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 150738087) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
PubChem CID150738087
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(N3CCOCC3)c(NC(=O)CC(=O)C3CC3)cc2C1=O
InChIInChI=1S/C23H29N3O6/c1-23(2,3)32-22(30)26-13-15-10-18(25-6-8-31-9-7-25)17(11-16(15)21(26)29)24-20(28)12-19(27)14-4-5-14/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,28)
InChIKeyJTGDFLBDJXAVDU-UHFFFAOYSA-N
XLogP2.72
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
CID 137435778
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl 6-ethylsulfanyl-3-oxo-1H-isoindole-2-carboxylate
CID 129205370
tert-butyl 3-(2-cyclopropyl-2-oxoethyl)-2,4-dioxopiperidine-1-carboxylate
CID 101043281
tert-butyl 4-[(3-chloro-2-morpholin-4-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24614259
N'-(5-methyl-1,2-oxazol-3-yl)-N-(2-morpholin-4-ylphenyl)propanediamide
CID 108956543
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate
CID 118351484
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
N-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-2-(4-methoxyphenyl)acetamide
CID 22433047
N-(2-morpholin-4-ylphenyl)-3-oxobutanamide
CID 18071535
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate (CID 150738087) is tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(N3CCOCC3)c(NC(=O)CC(=O)C3CC3)cc2C1=O.
What is the InChIKey of tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is JTGDFLBDJXAVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-23(2,3)32-22(30)26-13-15-10-18(25-6-8-31-9-7-25)17(11-16(15)21(26)29)24-20(28)12-19(27)14-4-5-14/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 150738087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).