ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C30H43NO5Si — CID 67056551

IUPACethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H43NO5Si/c1-8-34-27(32)22-19-20-26(25(21-22)31-28(33)35-29(2,3)4)36-37(30(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25-26H,8,19-21H2,1-7H3,(H,31,33)/t22-,25+,26+/m1/s1
InChIKeyYGKFVNDVWFPWLN-RZFJZAQRSA-N
MW525.76 g/mol
LogP5.19
Rot. Bonds7

About ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 67056551) has the molecular formula C30H43NO5Si and a molecular weight of 525.76 g/mol. Its IUPAC name is ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID67056551
Molecular FormulaC30H43NO5Si
Molecular Weight525.76 g/mol
Exact Mass525.29
IUPAC Nameethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H43NO5Si/c1-8-34-27(32)22-19-20-26(25(21-22)31-28(33)35-29(2,3)4)36-37(30(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25-26H,8,19-21H2,1-7H3,(H,31,33)/t22-,25+,26+/m1/s1
InChIKeyYGKFVNDVWFPWLN-RZFJZAQRSA-N
XLogP5.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 67056551) is ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is YGKFVNDVWFPWLN-RZFJZAQRSA-N. The full InChI is InChI=1S/C30H43NO5Si/c1-8-34-27(32)22-19-20-26(25(21-22)31-28(33)35-29(2,3)4)36-37(30(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,22,25-26H,8,19-21H2,1-7H3,(H,31,33)/t22-,25+,26+/m1/s1.
What are the key properties of ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 525.76 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 67056551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).