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

C19H29NO5 — CID 58461545

IUPAC(R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
SMILESCC1(C)OCC([C@@H](O)[C@H]2OC(C)(C)O[C@H]2CNCc2ccccc2)O1
InChIInChI=1S/C19H29NO5/c1-18(2)22-12-15(24-18)16(21)17-14(23-19(3,4)25-17)11-20-10-13-8-6-5-7-9-13/h5-9,14-17,20-21H,10-12H2,1-4H3/t14-,15?,16+,17-/m0/s1
InChIKeyYTGGEAMUMGIGHK-CYBCNJLJSA-N
MW351.44 g/mol
LogP1.81
Rot. Bonds6

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

(R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol (PubChem CID 58461545) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
PubChem CID58461545
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
SMILESCC1(C)OCC([C@@H](O)[C@H]2OC(C)(C)O[C@H]2CNCc2ccccc2)O1
InChIInChI=1S/C19H29NO5/c1-18(2)22-12-15(24-18)16(21)17-14(23-19(3,4)25-17)11-20-10-13-8-6-5-7-9-13/h5-9,14-17,20-21H,10-12H2,1-4H3/t14-,15?,16+,17-/m0/s1
InChIKeyYTGGEAMUMGIGHK-CYBCNJLJSA-N
XLogP1.81
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-Benzylamino-3-(2,2,7,7-tetramethyl-tetrahydro-bis[1,3]dioxolo[4,5-b
CID 516652
(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314712
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
CID 28961570
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
CID 28961840
(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 (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
The IUPAC name of (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol (CID 58461545) is (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol.
What is the SMILES notation for (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
The canonical SMILES for (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol is CC1(C)OCC([C@@H](O)[C@H]2OC(C)(C)O[C@H]2CNCc2ccccc2)O1.
What is the InChIKey of (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
The InChIKey is YTGGEAMUMGIGHK-CYBCNJLJSA-N. The full InChI is InChI=1S/C19H29NO5/c1-18(2)22-12-15(24-18)16(21)17-14(23-19(3,4)25-17)11-20-10-13-8-6-5-7-9-13/h5-9,14-17,20-21H,10-12H2,1-4H3/t14-,15?,16+,17-/m0/s1.
What are the key properties of (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol?
(R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol has a molecular weight of 351.44 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4R,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol is sourced from PubChem (CID 58461545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).