CID 168904063

C20H28N2O8Si — CID 168904063

IUPAC—
SMILESCC(C)(C)OC(=O)CC[C@H]([Si]NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O8Si/c1-19(2,3)29-16(23)12-11-15(17(24)30-20(4,5)6)31-21-18(25)28-14-9-7-13(8-10-14)22(26)27/h7-10,15H,11-12H2,1-6H3,(H,21,25)/t15-/m0/s1
InChIKeyRHZBOUXOKNNNFE-HNNXBMFYSA-N
MW452.54 g/mol
LogP3.55
Rot. Bonds8

About CID 168904063

CID 168904063 (PubChem CID 168904063) has the molecular formula C20H28N2O8Si and a molecular weight of 452.54 g/mol.

Molecular Properties

Compound NameCID 168904063
PubChem CID168904063
Molecular FormulaC20H28N2O8Si
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)CC[C@H]([Si]NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O8Si/c1-19(2,3)29-16(23)12-11-15(17(24)30-20(4,5)6)31-21-18(25)28-14-9-7-13(8-10-14)22(26)27/h7-10,15H,11-12H2,1-6H3,(H,21,25)/t15-/m0/s1
InChIKeyRHZBOUXOKNNNFE-HNNXBMFYSA-N
XLogP3.55
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166552691
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
CID 146799252
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
bis(tert-butyl (2S)-2-aminopropanoate);tert-butyl (2S)-2-[(4-nitrophenoxy)carbonylamino]propanoate;methane;methyl carbonochloridate
CID 158392648
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
CID 170158214
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017

Frequently Asked Questions

What is the IUPAC name of CID 168904063?
The IUPAC name of CID 168904063 (CID 168904063) is not available.
What is the SMILES notation for CID 168904063?
The canonical SMILES for CID 168904063 is CC(C)(C)OC(=O)CC[C@H]([Si]NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of CID 168904063?
The InChIKey is RHZBOUXOKNNNFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O8Si/c1-19(2,3)29-16(23)12-11-15(17(24)30-20(4,5)6)31-21-18(25)28-14-9-7-13(8-10-14)22(26)27/h7-10,15H,11-12H2,1-6H3,(H,21,25)/t15-/m0/s1.
What are the key properties of CID 168904063?
CID 168904063 has a molecular weight of 452.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168904063 is sourced from PubChem (CID 168904063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).