tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate

C21H29N3O3 — CID 172613958

IUPACtert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)C/C=C1/CCN(c2cccc3c2CN(C(=O)OC(C)(C)C)C3)C1=O
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-13-16-7-6-8-18(17(16)14-23)24-12-10-15(19(24)25)9-11-22(4)5/h6-9H,10-14H2,1-5H3/b15-9-
InChIKeyFTOYZOQKBKAKLB-DHDCSXOGSA-N
MW371.48 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 172613958) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID172613958
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCN(C)C/C=C1/CCN(c2cccc3c2CN(C(=O)OC(C)(C)C)C3)C1=O
InChIInChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-13-16-7-6-8-18(17(16)14-23)24-12-10-15(19(24)25)9-11-22(4)5/h6-9H,10-14H2,1-5H3/b15-9-
InChIKeyFTOYZOQKBKAKLB-DHDCSXOGSA-N
XLogP3.16
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
CID 172613979
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 177221411
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644
tert-butyl 5-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate;N,N-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
CID 162225428
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 73013087
tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
CID 157083294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate (CID 172613958) is tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate is CN(C)C/C=C1/CCN(c2cccc3c2CN(C(=O)OC(C)(C)C)C3)C1=O.
What is the InChIKey of tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FTOYZOQKBKAKLB-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)27-20(26)23-13-16-7-6-8-18(17(16)14-23)24-12-10-15(19(24)25)9-11-22(4)5/h6-9H,10-14H2,1-5H3/b15-9-.
What are the key properties of tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3Z)-3-[2-(dimethylamino)ethylidene]-2-oxopyrrolidin-1-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 172613958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).