butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate

C9H17N4O4- — CID 11615958

IUPACbutyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(N([O-])N=O)CC1
InChIInChI=1S/C9H17N4O4/c1-2-3-8-17-9(14)11-4-6-12(7-5-11)13(16)10-15/h2-8H2,1H3/q-1
InChIKeyLFJXAOMLSAOLIU-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.94
Rot. Bonds5

About butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate

butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate (PubChem CID 11615958) has the molecular formula C9H17N4O4- and a molecular weight of 245.26 g/mol. Its IUPAC name is butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
PubChem CID11615958
Molecular FormulaC9H17N4O4-
Molecular Weight245.26 g/mol
Exact Mass245.13
IUPAC Namebutyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(N([O-])N=O)CC1
InChIInChI=1S/C9H17N4O4/c1-2-3-8-17-9(14)11-4-6-12(7-5-11)13(16)10-15/h2-8H2,1H3/q-1
InChIKeyLFJXAOMLSAOLIU-UHFFFAOYSA-N
XLogP0.94
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
CID 10285900
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[(2S)-2-aminobutanoyl]piperazine-1-carboxylate
CID 66713008
butyl 4-(2-aminobutanoyl)piperazine-1-carboxylate
CID 66713009
sodium (Z)-(4-butoxycarbonylpiperazin-1-yl)-oxido-oxidoiminoazanium
CID 135425322
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
butyl 4-(2-aminopropanoyl)piperazine-1-carboxylate
CID 66713226
butyl 4-(2-oxoethyl)piperazine-1-carboxylate
CID 142734941
1-butoxycarbonyl-4-methylpiperidine-4-carboxylic acid
CID 66661220
butyl 4-(morpholine-4-carbonyl)piperazine-1-carboxylate
CID 67764639
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-oxoazepane-1-carboxylate
CID 23137098

Frequently Asked Questions

What is the IUPAC name of butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate (CID 11615958) is butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(N([O-])N=O)CC1.
What is the InChIKey of butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate?
The InChIKey is LFJXAOMLSAOLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N4O4/c1-2-3-8-17-9(14)11-4-6-12(7-5-11)13(16)10-15/h2-8H2,1H3/q-1.
What are the key properties of butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate?
butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate has a molecular weight of 245.26 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate is sourced from PubChem (CID 11615958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).