tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate

C23H33NO5 — CID 166449161

IUPACtert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
SMILESC=C[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H](O)C=C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO5/c1-8-17(19-20(18(25)9-2)28-23(6,7)27-19)24(21(26)29-22(3,4)5)15-16-13-11-10-12-14-16/h8-14,17-20,25H,1-2,15H2,3-7H3/t17-,18+,19-,20-/m1/s1
InChIKeyTUUBKOUGIYYRPI-IYWMVGAKSA-N
MW403.52 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate

tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate (PubChem CID 166449161) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
PubChem CID166449161
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Nametert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate
SMILESC=C[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H](O)C=C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO5/c1-8-17(19-20(18(25)9-2)28-23(6,7)27-19)24(21(26)29-22(3,4)5)15-16-13-11-10-12-14-16/h8-14,17-20,25H,1-2,15H2,3-7H3/t17-,18+,19-,20-/m1/s1
InChIKeyTUUBKOUGIYYRPI-IYWMVGAKSA-N
XLogP4.05
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4S)-2-[(1S)-1-hydroxypropyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11324262
(4R)-3-[(1R,2R)-2-hydroxy-1-methoxypropyl]-4-phenyl-1,3-oxazolidin-2-one
CID 12154935
(4R)-3-[(1S,2R)-2-hydroxy-1-methoxypropyl]-4-phenyl-1,3-oxazolidin-2-one
CID 12154936
[(4R,5S)-5-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24805375
(4S)-3-benzyl-4-[(1R)-1-hydroxybut-3-enyl]-1,3-oxazolidin-2-one
CID 101847043
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102213658
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102213659
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylbut-3-enyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102213661
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-enyl]amino]prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102213662
(E,1S,2S)-2-(dibenzylamino)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 122218323
(4S,5S)-3-benzhydryl-5-[(1R)-2-hydroxy-1-pentan-3-yloxyethyl]-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 134841597
[(2R)-2-[(4S,5S)-3-benzhydryl-2-oxo-4-[(E)-2-phenylethenyl]-1,3-oxazolidin-5-yl]-2-pentan-3-yloxyethyl] tert-butyl carbonate
CID 134841600

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate (CID 166449161) is tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate is C=C[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@@H](O)C=C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
The InChIKey is TUUBKOUGIYYRPI-IYWMVGAKSA-N. The full InChI is InChI=1S/C23H33NO5/c1-8-17(19-20(18(25)9-2)28-23(6,7)27-19)24(21(26)29-22(3,4)5)15-16-13-11-10-12-14-16/h8-14,17-20,25H,1-2,15H2,3-7H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate?
tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate has a molecular weight of 403.52 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1R)-1-[(4R,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 166449161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).