[(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

C28H40N2O5Si — CID 69014460

IUPAC[(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1NC(=O)O
InChIInChI=1S/C28H40N2O5Si/c1-27(2,3)34-26(33)30-23-18-17-20(19-24(23)29-25(31)32)35-36(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,29H,17-19H2,1-6H3,(H,30,33)(H,31,32)/t20?,23-,24+/m0/s1
InChIKeyWDNGJBDTKCJWQM-VXSFFCHMSA-N
MW512.72 g/mol
LogP4.64
Rot. Bonds6

About [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid

[(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (PubChem CID 69014460) has the molecular formula C28H40N2O5Si and a molecular weight of 512.72 g/mol. Its IUPAC name is [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
PubChem CID69014460
Molecular FormulaC28H40N2O5Si
Molecular Weight512.72 g/mol
Exact Mass512.27
IUPAC Name[(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1NC(=O)O
InChIInChI=1S/C28H40N2O5Si/c1-27(2,3)34-26(33)30-23-18-17-20(19-24(23)29-25(31)32)35-36(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,29H,17-19H2,1-6H3,(H,30,33)(H,31,32)/t20?,23-,24+/m0/s1
InChIKeyWDNGJBDTKCJWQM-VXSFFCHMSA-N
XLogP4.64
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.64
H-Bond Donors ≤ 53
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 [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid (CID 69014460) is [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is CC(C)(C)OC(=O)N[C@H]1CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1NC(=O)O.
What is the InChIKey of [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
The InChIKey is WDNGJBDTKCJWQM-VXSFFCHMSA-N. The full InChI is InChI=1S/C28H40N2O5Si/c1-27(2,3)34-26(33)30-23-18-17-20(19-24(23)29-25(31)32)35-36(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,29H,17-19H2,1-6H3,(H,30,33)(H,31,32)/t20?,23-,24+/m0/s1.
What are the key properties of [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid?
[(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid has a molecular weight of 512.72 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-5-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamic acid is sourced from PubChem (CID 69014460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).