[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C16H25NO4 — CID 102213658

IUPAC[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC[C@H](c1ccccc1)N(O)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C16H25NO4/c1-11(13-8-6-5-7-9-13)17(19)12(2)15-14(10-18)20-16(3,4)21-15/h5-9,11-12,14-15,18-19H,10H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyWYOZNDBRHYGBAV-OSRDXIQISA-N
MW295.38 g/mol
LogP2.34
Rot. Bonds5

About [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 102213658) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID102213658
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC[C@H](c1ccccc1)N(O)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C16H25NO4/c1-11(13-8-6-5-7-9-13)17(19)12(2)15-14(10-18)20-16(3,4)21-15/h5-9,11-12,14-15,18-19H,10H2,1-4H3/t11-,12+,14-,15+/m1/s1
InChIKeyWYOZNDBRHYGBAV-OSRDXIQISA-N
XLogP2.34
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(3R)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166707
(3S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166710
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 102213658) is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is C[C@H](c1ccccc1)N(O)[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is WYOZNDBRHYGBAV-OSRDXIQISA-N. The full InChI is InChI=1S/C16H25NO4/c1-11(13-8-6-5-7-9-13)17(19)12(2)15-14(10-18)20-16(3,4)21-15/h5-9,11-12,14-15,18-19H,10H2,1-4H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 295.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 102213658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).