(1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

C15H23NO4 — CID 102049013

IUPAC(1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@H](O)CNCc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C15H23NO4/c1-15(2)19-13(10-17)14(20-15)12(18)9-16-8-11-6-4-3-5-7-11/h3-7,12-14,16-18H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyADDSNLSCFFQNTA-MCIONIFRSA-N
MW281.35 g/mol
LogP0.65
Rot. Bonds6

About (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol

(1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (PubChem CID 102049013) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
PubChem CID102049013
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
SMILESCC1(C)O[C@@H]([C@H](O)CNCc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C15H23NO4/c1-15(2)19-13(10-17)14(20-15)12(18)9-16-8-11-6-4-3-5-7-11/h3-7,12-14,16-18H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyADDSNLSCFFQNTA-MCIONIFRSA-N
XLogP0.65
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol with MolForge

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Related Compounds

6-deoxy-N-(2-phenylethyl)hexopyranosylamine
CID 3243430
(2R,3R,4R,5R)-5-(Benzylamino-methyl)-pyrrolidine-2,3,4-triol
CID 44398611
(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
1-Benzylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 516652
(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-[[(2,5-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585367
(2R,3S,4S,5R)-2-[[(2,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585368
(2R,3S,4S,5R)-2-[[(3,4-dimethylphenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585369

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The IUPAC name of (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol (CID 102049013) is (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol.
What is the SMILES notation for (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The canonical SMILES for (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is CC1(C)O[C@@H]([C@H](O)CNCc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
The InChIKey is ADDSNLSCFFQNTA-MCIONIFRSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2)19-13(10-17)14(20-15)12(18)9-16-8-11-6-4-3-5-7-11/h3-7,12-14,16-18H,8-10H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol?
(1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol has a molecular weight of 281.35 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol is sourced from PubChem (CID 102049013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).