tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate

C20H36N2O4 — CID 10832846

IUPACtert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate
SMILESCOC1=N[C@H](C(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)C1CCCCC1
InChIInChI=1S/C20H36N2O4/c1-19(2,3)17-21-16(25-7)14(15(23)13-11-9-8-10-12-13)22(17)18(24)26-20(4,5)6/h13-15,17,23H,8-12H2,1-7H3/t14-,15-,17-/m0/s1
InChIKeyNGSISPAGEACZOJ-ZOBUZTSGSA-N
MW368.52 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate

tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate (PubChem CID 10832846) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate
PubChem CID10832846
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Nametert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate
SMILESCOC1=N[C@H](C(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)C1CCCCC1
InChIInChI=1S/C20H36N2O4/c1-19(2,3)17-21-16(25-7)14(15(23)13-11-9-8-10-12-13)22(17)18(24)26-20(4,5)6/h13-15,17,23H,8-12H2,1-7H3/t14-,15-,17-/m0/s1
InChIKeyNGSISPAGEACZOJ-ZOBUZTSGSA-N
XLogP3.96
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-hydroxy(phenyl)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate
CID 102439306
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]piperidine-1-carboxylate
CID 102268021
tert-butyl (2S)-2-[(R)-[(2S,5R)-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 101431778
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
[(1R,2S)-1-cyclohexyl-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]-dimethylsulfanium
CID 11372296
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417
benzyl (2R,4S,5R)-2-tert-butyl-5-[(1S)-1-hydroxy-2-methylpropyl]-6-methoxy-4-methyl-4,5-dihydro-2H-pyrimidine-3-carboxylate
CID 10739165
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate (CID 10832846) is tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate is COC1=N[C@H](C(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@@H](O)C1CCCCC1.
What is the InChIKey of tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate?
The InChIKey is NGSISPAGEACZOJ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-19(2,3)17-21-16(25-7)14(15(23)13-11-9-8-10-12-13)22(17)18(24)26-20(4,5)6/h13-15,17,23H,8-12H2,1-7H3/t14-,15-,17-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate?
tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate has a molecular weight of 368.52 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-tert-butyl-4-[(S)-cyclohexyl(hydroxy)methyl]-5-methoxy-2,4-dihydroimidazole-3-carboxylate is sourced from PubChem (CID 10832846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).