tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H27NO4 — CID 122400531

IUPACtert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC/C=C/[C@H]1c2c(cc(OC)cc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-7-8-15-17-13(11-14(22-5)12-16(17)23-6)9-10-20(15)18(21)24-19(2,3)4/h7-8,11-12,15H,9-10H2,1-6H3/b8-7+/t15-/m0/s1
InChIKeyBJPNXHYCWZOJOI-KIUWMYQTSA-N
MW333.43 g/mol
LogP4.11
Rot. Bonds3

About tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 122400531) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID122400531
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC/C=C/[C@H]1c2c(cc(OC)cc2OC)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-7-8-15-17-13(11-14(22-5)12-16(17)23-6)9-10-20(15)18(21)24-19(2,3)4/h7-8,11-12,15H,9-10H2,1-6H3/b8-7+/t15-/m0/s1
InChIKeyBJPNXHYCWZOJOI-KIUWMYQTSA-N
XLogP4.11
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 122400531) is tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C/C=C/[C@H]1c2c(cc(OC)cc2OC)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BJPNXHYCWZOJOI-KIUWMYQTSA-N. The full InChI is InChI=1S/C19H27NO4/c1-7-8-15-17-13(11-14(22-5)12-16(17)23-6)9-10-20(15)18(21)24-19(2,3)4/h7-8,11-12,15H,9-10H2,1-6H3/b8-7+/t15-/m0/s1.
What are the key properties of tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-6,8-dimethoxy-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 122400531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).