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

C19H37NO5Si — CID 175910123

IUPACmethyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H37NO5Si/c1-18(2,3)24-17(22)20-14-11-10-13(16(21)23-7)12-15(14)25-26(8,9)19(4,5)6/h13-15H,10-12H2,1-9H3,(H,20,22)/t13-,14+,15+/m0/s1
InChIKeyBKZOIQZVMBXKNE-RRFJBIMHSA-N
MW387.59 g/mol
LogP4.24
Rot. Bonds4

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

methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 175910123) has the molecular formula C19H37NO5Si and a molecular weight of 387.59 g/mol. Its IUPAC name is methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID175910123
Molecular FormulaC19H37NO5Si
Molecular Weight387.59 g/mol
Exact Mass387.24
IUPAC Namemethyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H37NO5Si/c1-18(2,3)24-17(22)20-14-11-10-13(16(21)23-7)12-15(14)25-26(8,9)19(4,5)6/h13-15H,10-12H2,1-9H3,(H,20,22)/t13-,14+,15+/m0/s1
InChIKeyBKZOIQZVMBXKNE-RRFJBIMHSA-N
XLogP4.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59284760
[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 171659990
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67130134
tert-butyl N-[(1R,2R,5R)-2-[tert-butyl(dimethyl)silyl]oxy-3-bicyclo[3.1.0]hexanyl]carbamate
CID 140783948
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 102054686
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 57132586
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
tert-butyl N-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-yl]carbamate
CID 25112436
tert-butyl N-[(1R,2R)-5-(3-amino-4-pyridinyl)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 59455656

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 175910123) is methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is BKZOIQZVMBXKNE-RRFJBIMHSA-N. The full InChI is InChI=1S/C19H37NO5Si/c1-18(2,3)24-17(22)20-14-11-10-13(16(21)23-7)12-15(14)25-26(8,9)19(4,5)6/h13-15H,10-12H2,1-9H3,(H,20,22)/t13-,14+,15+/m0/s1.
What are the key properties of methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 387.59 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 175910123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).