[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C18H29NO4 — CID 134864569

IUPAC[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCOC[C@H](Cc1ccccc1)NC[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C18H29NO4/c1-4-21-13-15(10-14-8-6-5-7-9-14)19-11-16-17(12-20)23-18(2,3)22-16/h5-9,15-17,19-20H,4,10-13H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyRDFBGFYNAWZLRL-BBWFWOEESA-N
MW323.43 g/mol
LogP1.74
Rot. Bonds9

About [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 134864569) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID134864569
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCCOC[C@H](Cc1ccccc1)NC[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C18H29NO4/c1-4-21-13-15(10-14-8-6-5-7-9-14)19-11-16-17(12-20)23-18(2,3)22-16/h5-9,15-17,19-20H,4,10-13H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyRDFBGFYNAWZLRL-BBWFWOEESA-N
XLogP1.74
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S,4S)-2-benzyl-4-hydroxypyrrolidin-3-yl] acetate
CID 6610309
2-Propanol, 1-[(1-methylethyl)amino]-3-(3-phenyl
CID 12797747
(1S)-2-(3-phenylpropoxy)-1-[(2R)-piperidin-2-yl]ethanol
CID 14201550
(1S)-2-(3-phenylpropoxy)-1-[(2S)-piperidin-2-yl]ethanol
CID 21595423
(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
[(2R,3S,4S)-4-hydroxy-2-[(4-methylphenyl)methyl]pyrrolidin-3-yl] acetate
CID 44362285
(2R,3S,4S,5R)-2-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585224
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol
CID 44585237
(2R,3S,4S,5R)-2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585241
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]oxolane-3,4-diol
CID 44585243
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]oxolane-3,4-diol
CID 44585426

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 134864569) is [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CCOC[C@H](Cc1ccccc1)NC[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is RDFBGFYNAWZLRL-BBWFWOEESA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-21-13-15(10-14-8-6-5-7-9-14)19-11-16-17(12-20)23-18(2,3)22-16/h5-9,15-17,19-20H,4,10-13H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 323.43 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 134864569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).