tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate

C11H18N4O5 — CID 18929152

IUPACtert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O5/c1-11(2,3)20-10(17)13-6-8(16)7-14-5-4-12-9(14)15(18)19/h4-5,8,16H,6-7H2,1-3H3,(H,13,17)
InChIKeyYJOJORMLVXZCAI-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.68
Rot. Bonds5

About tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate

tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (PubChem CID 18929152) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
PubChem CID18929152
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Nametert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O5/c1-11(2,3)20-10(17)13-6-8(16)7-14-5-4-12-9(14)15(18)19/h4-5,8,16H,6-7H2,1-3H3,(H,13,17)
InChIKeyYJOJORMLVXZCAI-UHFFFAOYSA-N
XLogP0.68
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
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

1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
CID 102361039
(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
CID 102361036
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-nitroimidazol-1-yl)butanoate
CID 66898323
tert-butyl N-[2-methyl-3-[(2-nitroimidazol-1-yl)methyl]phenyl]carbamate
CID 70251008
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
[(2S)-1-(4-tert-butylphenoxy)-3-(2-nitroimidazol-1-yl)propan-2-yl] N-(2-chloroacetyl)carbamate
CID 102157682
2,2-dimethyl-N-[2-methyl-4-(2-nitroimidazol-1-yl)-3-nitrosobutan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
CID 54045526
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-(2,3-dihydroxy-3-pyrimidin-2-ylpropyl)carbamate
CID 170831522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (CID 18929152) is tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The InChIKey is YJOJORMLVXZCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5/c1-11(2,3)20-10(17)13-6-8(16)7-14-5-4-12-9(14)15(18)19/h4-5,8,16H,6-7H2,1-3H3,(H,13,17).
What are the key properties of tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate has a molecular weight of 286.29 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is sourced from PubChem (CID 18929152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).