2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone

C22H27NO4 — CID 134864327

IUPAC2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
SMILESCC1(C)O[C@@H](CN(CC(=O)c2ccccc2)Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C22H27NO4/c1-22(2)26-20(21(16-24)27-22)15-23(13-17-9-5-3-6-10-17)14-19(25)18-11-7-4-8-12-18/h3-12,20-21,24H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyUMAURHWHIKXGFI-LEWJYISDSA-N
MW369.46 g/mol
LogP2.88
Rot. Bonds8

About 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone

2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone (PubChem CID 134864327) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
PubChem CID134864327
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
SMILESCC1(C)O[C@@H](CN(CC(=O)c2ccccc2)Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C22H27NO4/c1-22(2)26-20(21(16-24)27-22)15-23(13-17-9-5-3-6-10-17)14-19(25)18-11-7-4-8-12-18/h3-12,20-21,24H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyUMAURHWHIKXGFI-LEWJYISDSA-N
XLogP2.88
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone with MolForge

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Related Compounds

(E,4R)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one
CID 134836280
N-benzoyl-N-[3-[2-(5-hydroxyhex-2-enyl)-1,3-dioxolan-2-yl]propanoyl]benzamide
CID 85399579
2-[Benzyl-[[5-(ethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864157
methyl (4S,5S)-5-[benzyl(phenacyl)carbamoyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134864326
2-[[(2S)-1-ethoxy-3-phenylpropan-2-yl]-[[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone
CID 134864568
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1-phenylbut-2-en-1-one
CID 135063081
[(3R,4S)-2-methoxy-3,4-bis(methoxymethoxy)pyrrolidin-1-yl]-phenylmethanone
CID 10947331
N-benzoyl-N-[3-[2-[(E)-5-hydroxyhex-2-enyl]-1,3-dioxolan-2-yl]propanoyl]benzamide
CID 11102429
2-[Benzyl-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-1-phenylethanone
CID 20451283
2-[1-[7a-Hydroxy-3a-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-2-yl-benzylamino]-1-phenylethanone
CID 20507313
[5-[(Dibenzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 59470600
(4-Benzoylphenyl)methyl-bis[2-(2-hydroxyethoxy)ethyl]-methylazanium bromide
CID 89415359

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
The IUPAC name of 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone (CID 134864327) is 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
The canonical SMILES for 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone is CC1(C)O[C@@H](CN(CC(=O)c2ccccc2)Cc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
The InChIKey is UMAURHWHIKXGFI-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2)26-20(21(16-24)27-22)15-23(13-17-9-5-3-6-10-17)14-19(25)18-11-7-4-8-12-18/h3-12,20-21,24H,13-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone?
2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone has a molecular weight of 369.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]amino]-1-phenylethanone is sourced from PubChem (CID 134864327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).