tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H23ClN2O3 — CID 168687211

IUPACtert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N3CC(Cl)CC3=O)cc2C1
InChIInChI=1S/C18H23ClN2O3/c1-18(2,3)24-17(23)20-7-6-12-4-5-15(8-13(12)10-20)21-11-14(19)9-16(21)22/h4-5,8,14H,6-7,9-11H2,1-3H3
InChIKeyCOOOEHHRKHFJEN-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 168687211) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID168687211
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Nametert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N3CC(Cl)CC3=O)cc2C1
InChIInChI=1S/C18H23ClN2O3/c1-18(2,3)24-17(23)20-7-6-12-4-5-15(8-13(12)10-20)21-11-14(19)9-16(21)22/h4-5,8,14H,6-7,9-11H2,1-3H3
InChIKeyCOOOEHHRKHFJEN-UHFFFAOYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 5-(3-oxomorpholin-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 177238886
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 7-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59015724
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 168687211) is tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(N3CC(Cl)CC3=O)cc2C1.
What is the InChIKey of tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is COOOEHHRKHFJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-18(2,3)24-17(23)20-7-6-12-4-5-15(8-13(12)10-20)21-11-14(19)9-16(21)22/h4-5,8,14H,6-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 350.85 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-chloro-2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 168687211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).