tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate

C16H30N2O5 — CID 11099577

IUPACtert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C16H30N2O5/c1-14(2,3)23-13(20)9-10-15(4,5)17-12(19)8-11-16(6,7)18(21)22/h8-11H2,1-7H3,(H,17,19)
InChIKeyKIIJRKHYHSWYHO-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.84
Rot. Bonds8

About tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate

tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate (PubChem CID 11099577) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate
PubChem CID11099577
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(C)(C)[N+](=O)[O-]
InChIInChI=1S/C16H30N2O5/c1-14(2,3)23-13(20)9-10-15(4,5)17-12(19)8-11-16(6,7)18(21)22/h8-11H2,1-7H3,(H,17,19)
InChIKeyKIIJRKHYHSWYHO-UHFFFAOYSA-N
XLogP2.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate?
The IUPAC name of tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate (CID 11099577) is tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate?
The canonical SMILES for tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate is CC(C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(C)(C)[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate?
The InChIKey is KIIJRKHYHSWYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-14(2,3)23-13(20)9-10-15(4,5)17-12(19)8-11-16(6,7)18(21)22/h8-11H2,1-7H3,(H,17,19).
What are the key properties of tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate?
tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate has a molecular weight of 330.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[(4-methyl-4-nitropentanoyl)amino]pentanoate is sourced from PubChem (CID 11099577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).