tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate

C19H35N3O3 — CID 177140557

IUPACtert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate
SMILESCC/C=C(/CCC(C=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1)NC
InChIInChI=1S/C19H35N3O3/c1-7-8-16(20-6)9-10-17(14-23)21-11-12-22(15(2)13-21)18(24)25-19(3,4)5/h8,14-15,17,20H,7,9-13H2,1-6H3/b16-8-
InChIKeyQJVWLUYBSNLISE-PXNMLYILSA-N
MW353.51 g/mol
LogP2.79
Rot. Bonds7

About tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate

tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate (PubChem CID 177140557) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate
PubChem CID177140557
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Nametert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate
SMILESCC/C=C(/CCC(C=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1)NC
InChIInChI=1S/C19H35N3O3/c1-7-8-16(20-6)9-10-17(14-23)21-11-12-22(15(2)13-21)18(24)25-19(3,4)5/h8,14-15,17,20H,7,9-13H2,1-6H3/b16-8-
InChIKeyQJVWLUYBSNLISE-PXNMLYILSA-N
XLogP2.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
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CID 124861141
tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
CID 97175637
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl 4-[(2S)-2-methyl-4-propan-2-ylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 68817055
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate
CID 178042493
tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
CID 58852064
tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
CID 156711632
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate (CID 177140557) is tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate is CC/C=C(/CCC(C=O)N1CCN(C(=O)OC(C)(C)C)C(C)C1)NC.
What is the InChIKey of tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate?
The InChIKey is QJVWLUYBSNLISE-PXNMLYILSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-7-8-16(20-6)9-10-17(14-23)21-11-12-22(15(2)13-21)18(24)25-19(3,4)5/h8,14-15,17,20H,7,9-13H2,1-6H3/b16-8-.
What are the key properties of tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate?
tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate has a molecular weight of 353.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-[(Z)-5-(methylamino)-1-oxooct-5-en-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 177140557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).