benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H19NO4 — CID 10783987

IUPACbenzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1C=C[C@H]([C@@H]2c3ccccc3CCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H19NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-11,18,20H,12-14H2/t18-,20+/m1/s1
InChIKeyMJXKFAMFFJDHBS-QUCCMNQESA-N
MW349.39 g/mol
LogP3.40
Rot. Bonds3

About benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10783987) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10783987
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Namebenzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESO=C1C=C[C@H]([C@@H]2c3ccccc3CCN2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C21H19NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-11,18,20H,12-14H2/t18-,20+/m1/s1
InChIKeyMJXKFAMFFJDHBS-QUCCMNQESA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10783987) is benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is O=C1C=C[C@H]([C@@H]2c3ccccc3CCN2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MJXKFAMFFJDHBS-QUCCMNQESA-N. The full InChI is InChI=1S/C21H19NO4/c23-19-11-10-18(26-19)20-17-9-5-4-8-16(17)12-13-22(20)21(24)25-14-15-6-2-1-3-7-15/h1-11,18,20H,12-14H2/t18-,20+/m1/s1.
What are the key properties of benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S)-1-[(2R)-5-oxo-2H-furan-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10783987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).