tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate

C11H22N4O3 — CID 174991389

IUPACtert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(N)=NO
InChIInChI=1S/C11H22N4O3/c1-8-7-14(10(16)18-11(2,3)4)5-6-15(8)9(12)13-17/h8,17H,5-7H2,1-4H3,(H2,12,13)
InChIKeyBTSAPILTDPVSGW-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.63
Rot. Bonds

About tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate (PubChem CID 174991389) has the molecular formula C11H22N4O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
PubChem CID174991389
Molecular FormulaC11H22N4O3
Molecular Weight258.32 g/mol
Exact Mass258.17
IUPAC Nametert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(N)=NO
InChIInChI=1S/C11H22N4O3/c1-8-7-14(10(16)18-11(2,3)4)5-6-15(8)9(12)13-17/h8,17H,5-7H2,1-4H3,(H2,12,13)
InChIKeyBTSAPILTDPVSGW-UHFFFAOYSA-N
XLogP0.63
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate
CID 178203147
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl 3-methyl-4-(3,4,4-trimethylpentanoyl)piperazine-1-carboxylate
CID 86904160
tert-butyl (3R)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazine-1-carboxylate
CID 68937938
tert-butyl (3S)-4-cyano-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[(E)-N'-hydroxycarbamimidoyl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 172965685
tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate
CID 58398758
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate
CID 143536848
tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate
CID 178042493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate (CID 174991389) is tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(N)=NO.
What is the InChIKey of tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is BTSAPILTDPVSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O3/c1-8-7-14(10(16)18-11(2,3)4)5-6-15(8)9(12)13-17/h8,17H,5-7H2,1-4H3,(H2,12,13).
What are the key properties of tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174991389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).