benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

C19H29NO7 — CID 10992603

IUPACbenzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCOC(OC)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO7/c1-12(20-18(22)25-11-13-9-7-6-8-10-13)15-16(27-19(2,3)26-15)14(21)17(23-4)24-5/h6-10,12,14-17,21H,11H2,1-5H3,(H,20,22)/t12-,14-,15-,16+/m1/s1
InChIKeyXZEQQOJWSMTZJT-MIGQKNRLSA-N
MW383.44 g/mol
LogP1.80
Rot. Bonds8

About benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 10992603) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
PubChem CID10992603
Molecular FormulaC19H29NO7
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Namebenzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCOC(OC)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29NO7/c1-12(20-18(22)25-11-13-9-7-6-8-10-13)15-16(27-19(2,3)26-15)14(21)17(23-4)24-5/h6-10,12,14-17,21H,11H2,1-5H3,(H,20,22)/t12-,14-,15-,16+/m1/s1
InChIKeyXZEQQOJWSMTZJT-MIGQKNRLSA-N
XLogP1.80
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
[1-[2,2-dimethyl-5-[1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22864439
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy-2-phenylethyl]-1,3-dioxolan-4-yl]-2-phenylethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 54310583
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 102173031
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 20759893
benzyl N-[1-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propan-2-yl]carbamate
CID 154967000
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
benzyl N-[(1S,2S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 11326560

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (CID 10992603) is benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is COC(OC)[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The InChIKey is XZEQQOJWSMTZJT-MIGQKNRLSA-N. The full InChI is InChI=1S/C19H29NO7/c1-12(20-18(22)25-11-13-9-7-6-8-10-13)15-16(27-19(2,3)26-15)14(21)17(23-4)24-5/h6-10,12,14-17,21H,11H2,1-5H3,(H,20,22)/t12-,14-,15-,16+/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 383.44 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 10992603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).