tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate

C13H23N3O4 — CID 171884245

IUPACtert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
SMILESCc1ncc(C(O)C(O)CCNC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C13H23N3O4/c1-8-15-7-9(16-8)11(18)10(17)5-6-14-12(19)20-13(2,3)4/h7,10-11,17-18H,5-6H2,1-4H3,(H,14,19)(H,15,16)
InChIKeyDCSHYMZVVMGMCG-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.03
Rot. Bonds5

About tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate (PubChem CID 171884245) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
PubChem CID171884245
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
SMILESCc1ncc(C(O)C(O)CCNC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C13H23N3O4/c1-8-15-7-9(16-8)11(18)10(17)5-6-14-12(19)20-13(2,3)4/h7,10-11,17-18H,5-6H2,1-4H3,(H,14,19)(H,15,16)
InChIKeyDCSHYMZVVMGMCG-UHFFFAOYSA-N
XLogP1.03
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate (CID 171884245) is tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate is Cc1ncc(C(O)C(O)CCNC(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate?
The InChIKey is DCSHYMZVVMGMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8-15-7-9(16-8)11(18)10(17)5-6-14-12(19)20-13(2,3)4/h7,10-11,17-18H,5-6H2,1-4H3,(H,14,19)(H,15,16).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate has a molecular weight of 285.34 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate is sourced from PubChem (CID 171884245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).