trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate

C16H31NO4Si — CID 86601847

IUPACtrans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCC[C@H]1C[C@@]1(NC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4Si/c1-8-12-11-16(12,13(18)21-15(2,3)4)17-14(19)20-9-10-22(5,6)7/h12H,8-11H2,1-7H3,(H,17,19)/t12-,16-/m0/s1
InChIKeyDMPRLQGGRJZPDN-LRDDRELGSA-N
MW329.51 g/mol
LogP3.56
Rot. Bonds6

About trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate

trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 86601847) has the molecular formula C16H31NO4Si and a molecular weight of 329.51 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID86601847
Molecular FormulaC16H31NO4Si
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Nametrans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCC[C@H]1C[C@@]1(NC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4Si/c1-8-12-11-16(12,13(18)21-15(2,3)4)17-14(19)20-9-10-22(5,6)7/h12H,8-11H2,1-7H3,(H,17,19)/t12-,16-/m0/s1
InChIKeyDMPRLQGGRJZPDN-LRDDRELGSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate (CID 86601847) is trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate is CC[C@H]1C[C@@]1(NC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is DMPRLQGGRJZPDN-LRDDRELGSA-N. The full InChI is InChI=1S/C16H31NO4Si/c1-8-12-11-16(12,13(18)21-15(2,3)4)17-14(19)20-9-10-22(5,6)7/h12H,8-11H2,1-7H3,(H,17,19)/t12-,16-/m0/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 329.51 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-ethyl-1-(2-trimethylsilylethoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 86601847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).