ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate

C22H31ClN2O4Si — CID 156720760

IUPACethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1OCc1ccnc(Cl)n1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H31ClN2O4Si/c1-7-27-20(26)19(29-30(5,6)22(2,3)4)14-16-10-8-9-11-18(16)28-15-17-12-13-24-21(23)25-17/h8-13,19H,7,14-15H2,1-6H3/t19-/m0/s1
InChIKeyULIHPBCIBBLVOB-IBGZPJMESA-N
MW451.04 g/mol
LogP5.20
Rot. Bonds9

About ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate

ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate (PubChem CID 156720760) has the molecular formula C22H31ClN2O4Si and a molecular weight of 451.04 g/mol. Its IUPAC name is ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate
PubChem CID156720760
Molecular FormulaC22H31ClN2O4Si
Molecular Weight451.04 g/mol
Exact Mass450.17
IUPAC Nameethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1OCc1ccnc(Cl)n1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H31ClN2O4Si/c1-7-27-20(26)19(29-30(5,6)22(2,3)4)14-16-10-8-9-11-18(16)28-15-17-12-13-24-21(23)25-17/h8-13,19H,7,14-15H2,1-6H3/t19-/m0/s1
InChIKeyULIHPBCIBBLVOB-IBGZPJMESA-N
XLogP5.20
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate (CID 156720760) is ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccccc1OCc1ccnc(Cl)n1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
The InChIKey is ULIHPBCIBBLVOB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31ClN2O4Si/c1-7-27-20(26)19(29-30(5,6)22(2,3)4)14-16-10-8-9-11-18(16)28-15-17-12-13-24-21(23)25-17/h8-13,19H,7,14-15H2,1-6H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate?
ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate has a molecular weight of 451.04 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[2-[(2-chloropyrimidin-4-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 156720760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).