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

C14H21NO3 — CID 11368742

IUPAC[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C14H21NO3/c1-14(2)17-12(13(10-16)18-14)9-15-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,8-10H2,1-2H3/t12-,13+/m0/s1
InChIKeySSVFNBSECNOSEY-QWHCGFSZSA-N
MW251.33 g/mol
LogP1.29
Rot. Bonds5

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

[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 11368742) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID11368742
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C14H21NO3/c1-14(2)17-12(13(10-16)18-14)9-15-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,8-10H2,1-2H3/t12-,13+/m0/s1
InChIKeySSVFNBSECNOSEY-QWHCGFSZSA-N
XLogP1.29
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Benzylamino)propane-1,2-diol
CID 2793828
(2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol
CID 10331137
2-(Benzylamino-methyl)-pyrrolidine-3,4-diol
CID 44461894
(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
2-[((R)-1-Phenyl-ethylamino)-methyl]-pyrrolidine-3,4-diol
CID 44461885
(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-[[(2-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585381
(2R,3S,4S,5R)-2-[[(2-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585384
(2R,3S,4S,5R)-2-[[(4-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585385
(2R,3S,4S,5R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585398
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(4-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585404
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-methylphenyl)methylamino]methyl]oxolane-3,4-diol
CID 44585424

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 11368742) is [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is SSVFNBSECNOSEY-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2)17-12(13(10-16)18-14)9-15-8-11-6-4-3-5-7-11/h3-7,12-13,15-16H,8-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 251.33 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 11368742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).