(E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol

C21H31NO3 — CID 71499784

IUPAC(E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](/C=C/c1ccccc1)NC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-7-17-19(25-21(5,6)24-17)18(23)16(22-20(2,3)4)14-13-15-11-9-8-10-12-15/h7-14,16-19,22-23H,1H2,2-6H3/b14-13+/t16-,17-,18-,19-/m0/s1
InChIKeyHSNFOUFXGHYWII-XHERKDLZSA-N
MW345.48 g/mol
LogP3.52
Rot. Bonds6

About (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol

(E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (PubChem CID 71499784) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.

Molecular Properties

Compound Name(E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
PubChem CID71499784
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](/C=C/c1ccccc1)NC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-7-17-19(25-21(5,6)24-17)18(23)16(22-20(2,3)4)14-13-15-11-9-8-10-12-15/h7-14,16-19,22-23H,1H2,2-6H3/b14-13+/t16-,17-,18-,19-/m0/s1
InChIKeyHSNFOUFXGHYWII-XHERKDLZSA-N
XLogP3.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 11368742
(E,1R,2R)-2-(tert-butylamino)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 71499968
[(4R,5S)-2,2-dimethyl-5-[(2S,7S)-7-phenyl-2,3,6,7-tetrahydro-1H-azepin-2-yl]-1,3-dioxolan-4-yl]methanol
CID 102213667
(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218321
(E,1S,2S)-2-(benzhydrylamino)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218329
(E,1R,2R)-2-(benzhydrylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218330
(3R,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
CID 134860227
[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134864569
(3R,4R,5R)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
CID 135013870
(3S,4S,5S)-4-(benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
CID 135039744
4-(Benzylamino)-5-ethenyl-5-methoxyoxolan-3-ol
CID 135039778
(E)-4-(benzylamino)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-en-1-ol
CID 135062848

Frequently Asked Questions

What is the IUPAC name of (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The IUPAC name of (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol (CID 71499784) is (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol.
What is the SMILES notation for (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The canonical SMILES for (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)[C@H](/C=C/c1ccccc1)NC(C)(C)C.
What is the InChIKey of (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
The InChIKey is HSNFOUFXGHYWII-XHERKDLZSA-N. The full InChI is InChI=1S/C21H31NO3/c1-7-17-19(25-21(5,6)24-17)18(23)16(22-20(2,3)4)14-13-15-11-9-8-10-12-15/h7-14,16-19,22-23H,1H2,2-6H3/b14-13+/t16-,17-,18-,19-/m0/s1.
What are the key properties of (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol?
(E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol has a molecular weight of 345.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol is sourced from PubChem (CID 71499784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).