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

C12H20N4O6 — CID 171884653

IUPACtert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H20N4O6/c1-12(2,3)22-11(19)13-5-4-7(17)9(18)10-14-6-8(15-10)16(20)21/h6-7,9,17-18H,4-5H2,1-3H3,(H,13,19)(H,14,15)
InChIKeyLUSAWTRRYQNBSJ-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.63
Rot. Bonds6

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

tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate (PubChem CID 171884653) has the molecular formula C12H20N4O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate
PubChem CID171884653
Molecular FormulaC12H20N4O6
Molecular Weight316.31 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H20N4O6/c1-12(2,3)22-11(19)13-5-4-7(17)9(18)10-14-6-8(15-10)16(20)21/h6-7,9,17-18H,4-5H2,1-3H3,(H,13,19)(H,14,15)
InChIKeyLUSAWTRRYQNBSJ-UHFFFAOYSA-N
XLogP0.63
TPSA150.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
CID 171884245
methyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butanoate
CID 171895403
tert-butyl N-[3,4-dihydroxy-4-(5-nitro-6-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171885240
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
CID 171885800
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777
tert-butyl N-[4-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884501
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
tert-butyl N-[4-(6-chloro-4-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884554
tert-butyl N-[4-(6-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171885899
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[3,4-dihydroxy-4-[5-(hydroxymethyl)-2-pyridinyl]butyl]carbamate
CID 171884622
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate (CID 171884653) is tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate?
The InChIKey is LUSAWTRRYQNBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O6/c1-12(2,3)22-11(19)13-5-4-7(17)9(18)10-14-6-8(15-10)16(20)21/h6-7,9,17-18H,4-5H2,1-3H3,(H,13,19)(H,14,15).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate has a molecular weight of 316.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-2-yl)butyl]carbamate is sourced from PubChem (CID 171884653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).