tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate

C22H27NO7S — CID 11465077

IUPACtert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(OCC2CO2)ccc1OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H27NO7S/c1-22(2,3)30-21(24)23(31(4,25)26)19-12-17(27-14-18-15-28-18)10-11-20(19)29-13-16-8-6-5-7-9-16/h5-12,18H,13-15H2,1-4H3
InChIKeyVMKJKEINOOXOCH-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.74
Rot. Bonds8

About tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate

tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate (PubChem CID 11465077) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate
PubChem CID11465077
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Nametert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(OCC2CO2)ccc1OCc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H27NO7S/c1-22(2,3)30-21(24)23(31(4,25)26)19-12-17(27-14-18-15-28-18)10-11-20(19)29-13-16-8-6-5-7-9-16/h5-12,18H,13-15H2,1-4H3
InChIKeyVMKJKEINOOXOCH-UHFFFAOYSA-N
XLogP3.74
TPSA94.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-naphthalen-1-ylsulfonyl-N-[5-[[(2S)-oxiran-2-yl]methoxy]-2-phenylmethoxyphenyl]carbamate
CID 54337575
[2-[(2-methylpropan-2-yl)oxycarbonyl-propylsulfonylamino]-4-[[(2S)-oxiran-2-yl]methoxy]phenyl] 2-phenylacetate
CID 87796325
(2S)-2-[(3-methylsulfonyl-4-phenylmethoxyphenoxy)methyl]oxirane
CID 71361016
tert-butyl N-(benzenesulfonyl)-N-(5-hydroxy-2-phenylmethoxyphenyl)carbamate
CID 54131327
2-[4-(cyclopropylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]acetic acid
CID 89459949
3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]-5-phenylmethoxybenzoic acid
CID 90194466
tert-butyl N-(1-iodo-4-phenylmethoxynaphthalen-2-yl)-N-[[(2S)-oxiran-2-yl]methyl]carbamate
CID 51031114
tert-butyl N-(2-iodo-5-phenylmethoxyphenyl)-N-[[(2R,3R)-3-methyloxiran-2-yl]methyl]carbamate
CID 102053748
tert-butyl N-(2-methyl-6-phenylmethoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 175096452
(2S)-2-(naphthalen-2-yloxymethyl)oxirane
CID 726163
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate (CID 11465077) is tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate is CC(C)(C)OC(=O)N(c1cc(OCC2CO2)ccc1OCc1ccccc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate?
The InChIKey is VMKJKEINOOXOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-22(2,3)30-21(24)23(31(4,25)26)19-12-17(27-14-18-15-28-18)10-11-20(19)29-13-16-8-6-5-7-9-16/h5-12,18H,13-15H2,1-4H3.
What are the key properties of tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate?
tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate has a molecular weight of 449.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylsulfonyl-N-[5-(oxiran-2-ylmethoxy)-2-phenylmethoxyphenyl]carbamate is sourced from PubChem (CID 11465077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).