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

C27H29NO6 — CID 91256140

IUPACtert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-15-18-11-7-8-12-19(18)22(28)24(30)21-23(29)20(33-25(21)31)14-13-17-9-5-4-6-10-17/h4-12,20-22H,13-16H2,1-3H3/t20-,21?,22?/m0/s1
InChIKeyDHDBMHMMXJKZNC-HWELCPFYSA-N
MW463.53 g/mol
LogP3.83
Rot. Bonds5

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

tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91256140) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID91256140
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Nametert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-15-18-11-7-8-12-19(18)22(28)24(30)21-23(29)20(33-25(21)31)14-13-17-9-5-4-6-10-17/h4-12,20-22H,13-16H2,1-3H3/t20-,21?,22?/m0/s1
InChIKeyDHDBMHMMXJKZNC-HWELCPFYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (3S)-3-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90934838
(5R)-5-(2-phenylethyl)-3-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
CID 91004722
(5S)-5-(2-phenylethyl)-3-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]oxolane-2,4-dione
CID 91167773
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(2-phenylethyl)oxolane-2,4-dione
CID 91420211
tert-butyl (2S)-2-[(5R)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]piperidine-1-carboxylate
CID 91454897
ethyl 1-(1-ethoxy-1,3-dioxobutan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10711698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91256140) is tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)C1C(=O)O[C@@H](CCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DHDBMHMMXJKZNC-HWELCPFYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-27(2,3)34-26(32)28-16-15-18-11-7-8-12-19(18)22(28)24(30)21-23(29)20(33-25(21)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 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-[(5S)-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 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(5S)-2,4-dioxo-5-(2-phenylethyl)oxolane-3-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91256140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).