2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate

C20H29N3O10Si — CID 87362178

IUPAC2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate
SMILESCO[Si](C)(CCOC(=O)Nc1ccc(NC(=O)OCC2CO2)c(NC(=O)OCC2CO2)c1)OC
InChIInChI=1S/C20H29N3O10Si/c1-27-34(3,28-2)7-6-29-18(24)21-13-4-5-16(22-19(25)32-11-14-9-30-14)17(8-13)23-20(26)33-12-15-10-31-15/h4-5,8,14-15H,6-7,9-12H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyDXADIFLMKZKNLJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP2.49
Rot. Bonds12

About 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate

2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate (PubChem CID 87362178) has the molecular formula C20H29N3O10Si and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Name2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate
PubChem CID87362178
Molecular FormulaC20H29N3O10Si
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate
SMILESCO[Si](C)(CCOC(=O)Nc1ccc(NC(=O)OCC2CO2)c(NC(=O)OCC2CO2)c1)OC
InChIInChI=1S/C20H29N3O10Si/c1-27-34(3,28-2)7-6-29-18(24)21-13-4-5-16(22-19(25)32-11-14-9-30-14)17(8-13)23-20(26)33-12-15-10-31-15/h4-5,8,14-15H,6-7,9-12H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyDXADIFLMKZKNLJ-UHFFFAOYSA-N
XLogP2.49
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S)-oxolan-2-yl]methyl N-[2-methyl-5-[[(2S)-oxolan-2-yl]methoxycarbonylamino]phenyl]carbamate
CID 27077124
[(2R)-oxiran-2-yl]methyl N-(1H-indol-5-yl)carbamate
CID 57343440
(2-oxo-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-oxo-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
CID 102406993
(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
CID 102213790
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
(4-prop-2-enylcyclohexyl)methyl N-[2-methyl-5-[(4-prop-2-enylcyclohexyl)methoxycarbonylamino]phenyl]carbamate
CID 146341802
(3-methyloxetan-3-yl)methyl N-[2-methyl-5-[(3-methyloxetan-3-yl)methoxycarbonylamino]phenyl]carbamate
CID 139809079
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
2-trimethylsilylethyl N-(3-fluorophenyl)carbamate
CID 68758194
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl N-[4-(5-trichlorosilylpentoxy)phenyl]carbamate;methane
CID 159085235
(6-methylmorpholin-2-yl)methyl N-(3-chloro-4-methylphenyl)carbamate
CID 102635586
4-ethenoxybutyl N-[4-(4-ethenoxybutoxycarbonylamino)-2-methylphenyl]carbamate
CID 59319780

Frequently Asked Questions

What is the IUPAC name of 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate?
The IUPAC name of 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate (CID 87362178) is 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate is CO[Si](C)(CCOC(=O)Nc1ccc(NC(=O)OCC2CO2)c(NC(=O)OCC2CO2)c1)OC.
What is the InChIKey of 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate?
The InChIKey is DXADIFLMKZKNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O10Si/c1-27-34(3,28-2)7-6-29-18(24)21-13-4-5-16(22-19(25)32-11-14-9-30-14)17(8-13)23-20(26)33-12-15-10-31-15/h4-5,8,14-15H,6-7,9-12H2,1-3H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate?
2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate has a molecular weight of 499.55 g/mol, XLogP of 2.49, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethoxy(methyl)silyl]ethyl N-[3,4-bis(oxiran-2-ylmethoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 87362178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).