tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate

C24H25NO2 — CID 134960104

IUPACtert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@H](C(=O)OC(C)(C)C)c1nccc2ccccc12
InChIInChI=1S/C24H25NO2/c1-5-19(17-11-7-6-8-12-17)21(23(26)27-24(2,3)4)22-20-14-10-9-13-18(20)15-16-25-22/h5-16,19,21H,1H2,2-4H3/t19-,21+/m0/s1
InChIKeyJQVWOCVZLNVRBM-PZJWPPBQSA-N
MW359.47 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate

tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate (PubChem CID 134960104) has the molecular formula C24H25NO2 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate
PubChem CID134960104
Molecular FormulaC24H25NO2
Molecular Weight359.47 g/mol
Exact Mass359.19
IUPAC Nametert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@H](C(=O)OC(C)(C)C)c1nccc2ccccc12
InChIInChI=1S/C24H25NO2/c1-5-19(17-11-7-6-8-12-17)21(23(26)27-24(2,3)4)22-20-14-10-9-13-18(20)15-16-25-22/h5-16,19,21H,1H2,2-4H3/t19-,21+/m0/s1
InChIKeyJQVWOCVZLNVRBM-PZJWPPBQSA-N
XLogP5.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
tert-butyl (2R)-2-(but-3-enoylamino)-2-phenylacetate
CID 115539441
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
tert-butyl 2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 126840248
tert-butyl (2R)-2-(3-methylbut-2-enoylamino)-2-phenylacetate
CID 80997776
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205
tert-butyl (2S,3R)-2-[(1R)-1-hydroxyethyl]-3-[[(1R)-1-phenylethyl]-prop-2-enylamino]pent-4-enoate
CID 10991994
ethyl (2S,3R)-2-methoxy-3-phenylpent-4-enoate
CID 14120230
(2R,3S)-3-isoquinolin-1-yl-2-phenylbutan-2-ol
CID 139121134
bis(prop-2-enyl) 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 23659168
isoquinolin-1-ylmethanediol
CID 57261748

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate?
The IUPAC name of tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate (CID 134960104) is tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate is C=C[C@@H](c1ccccc1)[C@@H](C(=O)OC(C)(C)C)c1nccc2ccccc12.
What is the InChIKey of tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate?
The InChIKey is JQVWOCVZLNVRBM-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H25NO2/c1-5-19(17-11-7-6-8-12-17)21(23(26)27-24(2,3)4)22-20-14-10-9-13-18(20)15-16-25-22/h5-16,19,21H,1H2,2-4H3/t19-,21+/m0/s1.
What are the key properties of tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate?
tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate has a molecular weight of 359.47 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-2-isoquinolin-1-yl-3-phenylpent-4-enoate is sourced from PubChem (CID 134960104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).