tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate

C26H36NO8P — CID 11713361

IUPACtert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OC(C)(C)O[C@@H]1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H36NO8P/c1-25(2,3)35-24(28)27-16-22-23(34-26(4,5)33-22)19-32-36(29,30-17-20-12-8-6-9-13-20)31-18-21-14-10-7-11-15-21/h6-15,22-23H,16-19H2,1-5H3,(H,27,28)/t22-,23-/m1/s1
InChIKeyPXMSZRRJOOFDNH-DHIUTWEWSA-N
MW521.55 g/mol
LogP5.59
Rot. Bonds11

About tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate

tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate (PubChem CID 11713361) has the molecular formula C26H36NO8P and a molecular weight of 521.55 g/mol. Its IUPAC name is tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
PubChem CID11713361
Molecular FormulaC26H36NO8P
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Nametert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1OC(C)(C)O[C@@H]1COP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H36NO8P/c1-25(2,3)35-24(28)27-16-22-23(34-26(4,5)33-22)19-32-36(29,30-17-20-12-8-6-9-13-20)31-18-21-14-10-7-11-15-21/h6-15,22-23H,16-19H2,1-5H3,(H,27,28)/t22-,23-/m1/s1
InChIKeyPXMSZRRJOOFDNH-DHIUTWEWSA-N
XLogP5.59
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate with MolForge

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Related Compounds

benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
tert-butyl N-[(2R)-3-bis(phenylmethoxy)phosphoryloxy-2-fluoro-3-methylbutyl]carbamate
CID 118424356
tert-butyl N-[[[bromo-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-phenylmethoxyphosphoryl]methyl]carbamate
CID 67707242
tert-butyl N-[3-[cyclohexylmethyl(phenylmethoxy)phosphoryl]propyl]carbamate
CID 143150530
[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 11655172
[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl dibenzyl phosphate
CID 10961317
benzyl N-[2-[[(2R,3R)-2-[(4-methoxyphenyl)methoxymethyl]-1,4-dioxaspiro[4.4]nonan-3-yl]methoxy-phenylmethoxyphosphoryl]oxyethyl]carbamate
CID 10919407
[(3aR,4R,6R,6aR)-4-azido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dibenzyl phosphate
CID 71530003
tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
CID 66555542
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate (CID 11713361) is tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1OC(C)(C)O[C@@H]1COP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
The InChIKey is PXMSZRRJOOFDNH-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H36NO8P/c1-25(2,3)35-24(28)27-16-22-23(34-26(4,5)33-22)19-32-36(29,30-17-20-12-8-6-9-13-20)31-18-21-14-10-7-11-15-21/h6-15,22-23H,16-19H2,1-5H3,(H,27,28)/t22-,23-/m1/s1.
What are the key properties of tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate?
tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate has a molecular weight of 521.55 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(4R,5R)-5-[bis(phenylmethoxy)phosphoryloxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate is sourced from PubChem (CID 11713361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).