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

C11H18N4O5 — CID 22870443

IUPACtert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](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)/t8-/m0/s1
InChIKeyYJOJORMLVXZCAI-QMMMGPOBSA-N
MW286.29 g/mol
LogP0.68
Rot. Bonds5

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

tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (PubChem CID 22870443) has the molecular formula C11H18N4O5 and a molecular weight of 286.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
PubChem CID22870443
Molecular FormulaC11H18N4O5
Molecular Weight286.29 g/mol
Exact Mass286.13
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H](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)/t8-/m0/s1
InChIKeyYJOJORMLVXZCAI-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate (CID 22870443) is tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is CC(C)(C)OC(=O)NC[C@H](O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
The InChIKey is YJOJORMLVXZCAI-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate?
tert-butyl N-[(2S)-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-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate is sourced from PubChem (CID 22870443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).