[3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate

C22H23NO8 — CID 163682997

IUPAC[3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate
SMILESO=C(NC(=O)OCc1cccc(OC2CCO2)c1)OCc1cccc(OCC2CO2)c1
InChIInChI=1S/C22H23NO8/c24-21(29-11-15-3-1-5-17(9-15)27-13-19-14-28-19)23-22(25)30-12-16-4-2-6-18(10-16)31-20-7-8-26-20/h1-6,9-10,19-20H,7-8,11-14H2,(H,23,24,25)
InChIKeyJMJUWWCFJTWPAA-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.15
Rot. Bonds9

About [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate

[3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate (PubChem CID 163682997) has the molecular formula C22H23NO8 and a molecular weight of 429.43 g/mol. Its IUPAC name is [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate.

Molecular Properties

Compound Name[3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate
PubChem CID163682997
Molecular FormulaC22H23NO8
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name[3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate
SMILESO=C(NC(=O)OCc1cccc(OC2CCO2)c1)OCc1cccc(OCC2CO2)c1
InChIInChI=1S/C22H23NO8/c24-21(29-11-15-3-1-5-17(9-15)27-13-19-14-28-19)23-22(25)30-12-16-4-2-6-18(10-16)31-20-7-8-26-20/h1-6,9-10,19-20H,7-8,11-14H2,(H,23,24,25)
InChIKeyJMJUWWCFJTWPAA-UHFFFAOYSA-N
XLogP3.15
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(oxiran-2-ylmethoxy)phenyl]methoxy]ethanesulfonic acid
CID 165041116
2-[[3-[[4-[[3-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane;bis(2-[[3-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane);2-[[4-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenyl]methyl]phenoxy]methyl]oxirane
CID 158459779
2-[3-[[(3S)-oxolan-3-yl]oxymethyl]phenoxy]oxane
CID 155385050
2-[4-[bis[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]oxetane
CID 130316322
3-[2-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol
CID 162758464
3-[(3-methylphenyl)methoxy]-N-(oxan-2-yloxy)benzamide
CID 60612242
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
2-[4-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-3-(oxiran-2-ylmethoxy)phenoxy]oxetane
CID 163636730
2-[[3,5-bis[2-methyl-1-[3-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 155228870
(2R)-2-[3-(2-chloroprop-2-enyl)phenoxy]oxane
CID 97044046
[acetyloxy-ethyl-[3-(oxiran-2-ylmethoxy)phenyl]silyl] acetate
CID 150920717
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892

Frequently Asked Questions

What is the IUPAC name of [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate?
The IUPAC name of [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate (CID 163682997) is [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate.
What is the SMILES notation for [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate?
The canonical SMILES for [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate is O=C(NC(=O)OCc1cccc(OC2CCO2)c1)OCc1cccc(OCC2CO2)c1.
What is the InChIKey of [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate?
The InChIKey is JMJUWWCFJTWPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO8/c24-21(29-11-15-3-1-5-17(9-15)27-13-19-14-28-19)23-22(25)30-12-16-4-2-6-18(10-16)31-20-7-8-26-20/h1-6,9-10,19-20H,7-8,11-14H2,(H,23,24,25).
What are the key properties of [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate?
[3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate has a molecular weight of 429.43 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxiran-2-ylmethoxy)phenyl]methyl N-[[3-(oxetan-2-yloxy)phenyl]methoxycarbonyl]carbamate is sourced from PubChem (CID 163682997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).