tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate

C18H29N5O5 — CID 66898044

IUPACtert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N5O5/c1-13-5-9-21(10-6-13)15(24)14(20-17(25)28-18(2,3)4)7-11-22-12-8-19-16(22)23(26)27/h8,12-14H,5-7,9-11H2,1-4H3,(H,20,25)
InChIKeyJKSCVBQBEVVUCV-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.33
Rot. Bonds6

About tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate (PubChem CID 66898044) has the molecular formula C18H29N5O5 and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate
PubChem CID66898044
Molecular FormulaC18H29N5O5
Molecular Weight395.46 g/mol
Exact Mass395.22
IUPAC Nametert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate
SMILESCC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N5O5/c1-13-5-9-21(10-6-13)15(24)14(20-17(25)28-18(2,3)4)7-11-22-12-8-19-16(22)23(26)27/h8,12-14H,5-7,9-11H2,1-4H3,(H,20,25)
InChIKeyJKSCVBQBEVVUCV-UHFFFAOYSA-N
XLogP2.33
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
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-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate (CID 66898044) is tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate is CC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate?
The InChIKey is JKSCVBQBEVVUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O5/c1-13-5-9-21(10-6-13)15(24)14(20-17(25)28-18(2,3)4)7-11-22-12-8-19-16(22)23(26)27/h8,12-14H,5-7,9-11H2,1-4H3,(H,20,25).
What are the key properties of tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate has a molecular weight of 395.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylpiperidin-1-yl)-4-(2-nitroimidazol-1-yl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66898044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).