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

C30H43NO5Si — CID 67056552

IUPAC(1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H43NO5Si/c1-8-30(26(32)33)20-19-25(24(21-30)31-27(34)35-28(2,3)4)36-37(29(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-25H,8,19-21H2,1-7H3,(H,31,34)(H,32,33)/t24-,25-,30+/m0/s1
InChIKeyJHTADAFCDAHFOJ-SAGWHXFDSA-N
MW525.76 g/mol
LogP5.49
Rot. Bonds7

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

(1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 67056552) has the molecular formula C30H43NO5Si and a molecular weight of 525.76 g/mol. Its IUPAC name is (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID67056552
Molecular FormulaC30H43NO5Si
Molecular Weight525.76 g/mol
Exact Mass525.29
IUPAC Name(1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H43NO5Si/c1-8-30(26(32)33)20-19-25(24(21-30)31-27(34)35-28(2,3)4)36-37(29(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-25H,8,19-21H2,1-7H3,(H,31,34)(H,32,33)/t24-,25-,30+/m0/s1
InChIKeyJHTADAFCDAHFOJ-SAGWHXFDSA-N
XLogP5.49
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 55.49
H-Bond Donors ≤ 52
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,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 67056552) is (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC[C@@]1(C(=O)O)CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JHTADAFCDAHFOJ-SAGWHXFDSA-N. The full InChI is InChI=1S/C30H43NO5Si/c1-8-30(26(32)33)20-19-25(24(21-30)31-27(34)35-28(2,3)4)36-37(29(5,6)7,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-25H,8,19-21H2,1-7H3,(H,31,34)(H,32,33)/t24-,25-,30+/m0/s1.
What are the key properties of (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
(1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 525.76 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-ethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67056552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).