tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H29NO6 — CID 90934838

IUPACtert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-19-12-8-7-11-18(19)15-20(28)23(29)22-24(30)21(33-25(22)31)14-13-17-9-5-4-6-10-17/h4-12,20-22H,13-16H2,1-3H3/t20-,21+,22?/m0/s1
InChIKeyUJOQJHXTWBTLNC-UGGDCYSXSA-N
MW463.53 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90934838) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID90934838
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Nametert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O
InChIInChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-19-12-8-7-11-18(19)15-20(28)23(29)22-24(30)21(33-25(22)31)14-13-17-9-5-4-6-10-17/h4-12,20-22H,13-16H2,1-3H3/t20-,21+,22?/m0/s1
InChIKeyUJOQJHXTWBTLNC-UGGDCYSXSA-N
XLogP3.66
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-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

3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-methylpropyl)oxolane-2,4-dione
CID 11176137
Tert-butyl 3-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 18796375
1-Oxa-7-azaspiro[4.5]decane-7-carboxylic acid,3-oxo-6-phenyl-,1,1-dimethylethyl ester,(5R,6S)-
CID 57164662
tert-butyl (1S)-1-[[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69135196
tert-butyl (3S)-3-[[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69135364
tert-butyl (3S)-3-[[2,4-dioxo-5-(2-phenylethyl)oxolan-3-ylidene]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69135366
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
CID 90865904
(5R)-5-(2-phenylethyl)-3-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
CID 91004722
tert-butyl N-[1-[2,4-dioxo-5-(2-phenylethyl)oxolan-3-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91008710
tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]pyrrolidine-1-carboxylate
CID 91137559
(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
CID 91167773
tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91256140

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90934838) is tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)C1C(=O)O[C@H](CCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UJOQJHXTWBTLNC-UGGDCYSXSA-N. The full InChI is InChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-19-12-8-7-11-18(19)15-20(28)23(29)22-24(30)21(33-25(22)31)14-13-17-9-5-4-6-10-17/h4-12,20-22H,13-16H2,1-3H3/t20-,21+,22?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90934838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).