benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate

C23H28INO3 — CID 167610983

IUPACbenzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate
SMILESCC1O[C@H]([C@@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1I
InChIInChI=1S/C23H28INO3/c1-17(22-14-13-21(24)18(2)28-22)25(15-19-9-5-3-6-10-19)23(26)27-16-20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/t17-,18?,21?,22+/m1/s1
InChIKeyIPHSBUCJCDIPDK-KDFVNGPGSA-N
MW493.39 g/mol
LogP5.59
Rot. Bonds6

About benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate

benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate (PubChem CID 167610983) has the molecular formula C23H28INO3 and a molecular weight of 493.39 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate
PubChem CID167610983
Molecular FormulaC23H28INO3
Molecular Weight493.39 g/mol
Exact Mass493.11
IUPAC Namebenzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate
SMILESCC1O[C@H]([C@@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1I
InChIInChI=1S/C23H28INO3/c1-17(22-14-13-21(24)18(2)28-22)25(15-19-9-5-3-6-10-19)23(26)27-16-20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/t17-,18?,21?,22+/m1/s1
InChIKeyIPHSBUCJCDIPDK-KDFVNGPGSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 167546569
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
benzyl N-[(1S)-1-[(2S)-5-azido-6-oxooxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;benzyl N-benzyl-N-[(1S)-2-fluoro-1-[(2S)-6-hydroxy-5-iodooxan-2-yl]ethyl]carbamate
CID 167633562
benzyl N-[(1S)-1-[(2S,5R)-5-azido-6-hydroxyoxan-2-yl]ethyl]-N-methylcarbamate
CID 169173217
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxycyclohexane-1,2-diol
CID 167588805
disodium;benzyl acetate;benzyl N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]carbamate;(S)-N-benzyl-N-[(S)-cyclopropyl-[(2S)-6-hydroxy-5-iodooxan-2-yl]methyl]-2-methylpropane-2-sulfinamide;hydride;oxido formate
CID 167711847
4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 139267795
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
(2S)-2-cyclopropyl-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 171702913
benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate
CID 172684690

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate (CID 167610983) is benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate is CC1O[C@H]([C@@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1I.
What is the InChIKey of benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate?
The InChIKey is IPHSBUCJCDIPDK-KDFVNGPGSA-N. The full InChI is InChI=1S/C23H28INO3/c1-17(22-14-13-21(24)18(2)28-22)25(15-19-9-5-3-6-10-19)23(26)27-16-20-11-7-4-8-12-20/h3-12,17-18,21-22H,13-16H2,1-2H3/t17-,18?,21?,22+/m1/s1.
What are the key properties of benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate?
benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate has a molecular weight of 493.39 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1R)-1-[(2S)-5-iodo-6-methyloxan-2-yl]ethyl]carbamate is sourced from PubChem (CID 167610983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).