tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate

C21H28N2O4 — CID 167111423

IUPACtert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate
SMILESC=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C21H28N2O4/c1-5-17-16-9-7-6-8-14(16)10-11-23(17)19(24)18-12-15(13-26-18)22-20(25)27-21(2,3)4/h5-9,15,17-18H,1,10-13H2,2-4H3,(H,22,25)/t15-,17-,18+/m0/s1
InChIKeyMWHDRQOZEIUYAI-RYQLBKOJSA-N
MW372.47 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate

tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate (PubChem CID 167111423) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate
PubChem CID167111423
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Nametert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate
SMILESC=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C21H28N2O4/c1-5-17-16-9-7-6-8-14(16)10-11-23(17)19(24)18-12-15(13-26-18)22-20(25)27-21(2,3)4/h5-9,15,17-18H,1,10-13H2,2-4H3,(H,22,25)/t15-,17-,18+/m0/s1
InChIKeyMWHDRQOZEIUYAI-RYQLBKOJSA-N
XLogP2.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401801
tert-butyl N-[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 163401762
tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
CID 163402434
tert-butyl N-[(2R,4S,5R)-5-ethoxy-2-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamate
CID 167111515
tert-butyl N-[(3R,6R)-4-azido-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 167111676
N-[(3R,6R)-4-azido-6-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
CID 167111667
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamate
CID 163402416
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401869
tert-butyl N-[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2R)-1-hydroxypropan-2-yl]oxyoxan-4-yl]carbamate
CID 163401802
[(2S)-2-[(3R,4S,6R)-6-[(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]oxypropyl] methanesulfonate
CID 163402232
tert-butyl N-[(2R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,6-dihydro-2H-pyran-4-yl]carbamate
CID 163401958
tert-butyl N-[(1S,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxycyclopentyl]carbamate
CID 163807707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate (CID 167111423) is tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate is C=C[C@H]1c2ccccc2CCN1C(=O)[C@H]1C[C@H](NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate?
The InChIKey is MWHDRQOZEIUYAI-RYQLBKOJSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-5-17-16-9-7-6-8-14(16)10-11-23(17)19(24)18-12-15(13-26-18)22-20(25)27-21(2,3)4/h5-9,15,17-18H,1,10-13H2,2-4H3,(H,22,25)/t15-,17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate?
tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate has a molecular weight of 372.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-5-[(1S)-1-ethenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxolan-3-yl]carbamate is sourced from PubChem (CID 167111423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).