methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate

C13H23NO4Si — CID 139263788

IUPACmethyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate
SMILESCOC(=O)C#C[C@@H](NC(=O)OC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H23NO4Si/c1-13(2,3)19(6,7)10(14-12(16)18-5)8-9-11(15)17-4/h10H,1-7H3,(H,14,16)/t10-/m0/s1
InChIKeyUXQSHOKLXXIKSP-JTQLQIEISA-N
MW285.42 g/mol
LogP1.94
Rot. Bonds2

About methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate

methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate (PubChem CID 139263788) has the molecular formula C13H23NO4Si and a molecular weight of 285.42 g/mol. Its IUPAC name is methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate.

Molecular Properties

Compound Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate
PubChem CID139263788
Molecular FormulaC13H23NO4Si
Molecular Weight285.42 g/mol
Exact Mass285.14
IUPAC Namemethyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate
SMILESCOC(=O)C#C[C@@H](NC(=O)OC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H23NO4Si/c1-13(2,3)19(6,7)10(14-12(16)18-5)8-9-11(15)17-4/h10H,1-7H3,(H,14,16)/t10-/m0/s1
InChIKeyUXQSHOKLXXIKSP-JTQLQIEISA-N
XLogP1.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate?
The IUPAC name of methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate (CID 139263788) is methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate.
What is the SMILES notation for methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate?
The canonical SMILES for methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate is COC(=O)C#C[C@@H](NC(=O)OC)[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate?
The InChIKey is UXQSHOKLXXIKSP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23NO4Si/c1-13(2,3)19(6,7)10(14-12(16)18-5)8-9-11(15)17-4/h10H,1-7H3,(H,14,16)/t10-/m0/s1.
What are the key properties of methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate?
methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate has a molecular weight of 285.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[tert-butyl(dimethyl)silyl]-4-(methoxycarbonylamino)but-2-ynoate is sourced from PubChem (CID 139263788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).