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

C22H29N3O5 — CID 137435778

IUPACtert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(N3CCOCC3)c(NCC(=O)C3CC3)cc2C1=O
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)25-13-15-10-18(24-6-8-29-9-7-24)17(11-16(15)20(25)27)23-12-19(26)14-4-5-14/h10-11,14,23H,4-9,12-13H2,1-3H3
InChIKeyJVTBRDOSNHZTCV-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.81
Rot. Bonds5

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

tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 137435778) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
PubChem CID137435778
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nametert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(N3CCOCC3)c(NCC(=O)C3CC3)cc2C1=O
InChIInChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)25-13-15-10-18(24-6-8-29-9-7-24)17(11-16(15)20(25)27)23-12-19(26)14-4-5-14/h10-11,14,23H,4-9,12-13H2,1-3H3
InChIKeyJVTBRDOSNHZTCV-UHFFFAOYSA-N
XLogP2.81
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 5-[(3-cyclopropyl-3-oxopropanoyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate
CID 150738087
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 N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
N-(2-methylcyclohexyl)-2-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 55346771
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethylsulfonyl]-3-oxo-1H-isoindole-2-carboxylate
CID 118351484
tert-butyl 6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 132821970
tert-butyl 6-(oxolan-3-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 103819032
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl 4-[(3-chloro-2-morpholin-4-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 24614259

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate (CID 137435778) is tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(N3CCOCC3)c(NCC(=O)C3CC3)cc2C1=O.
What is the InChIKey of tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
The InChIKey is JVTBRDOSNHZTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-22(2,3)30-21(28)25-13-15-10-18(24-6-8-29-9-7-24)17(11-16(15)20(25)27)23-12-19(26)14-4-5-14/h10-11,14,23H,4-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate?
tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-cyclopropyl-2-oxoethyl)amino]-6-morpholin-4-yl-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 137435778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).