tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate

C19H33N3O2 — CID 178042493

IUPACtert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate
SMILESC/C=C(\N=C(C)/C=C/CC)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H33N3O2/c1-8-10-11-15(3)20-17(9-2)22-13-12-21(14-16(22)4)18(23)24-19(5,6)7/h9-11,16H,8,12-14H2,1-7H3/b11-10+,17-9+,20-15-/t16-/m1/s1
InChIKeyKXVKTCYOSOMBDT-LNSMJLIMSA-N
MW335.49 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate (PubChem CID 178042493) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate
PubChem CID178042493
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Nametert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate
SMILESC/C=C(\N=C(C)/C=C/CC)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C19H33N3O2/c1-8-10-11-15(3)20-17(9-2)22-13-12-21(14-16(22)4)18(23)24-19(5,6)7/h9-11,16H,8,12-14H2,1-7H3/b11-10+,17-9+,20-15-/t16-/m1/s1
InChIKeyKXVKTCYOSOMBDT-LNSMJLIMSA-N
XLogP4.22
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
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-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl 4-(2-aminoacetyl)-2-methylpiperazine-1-carboxylate
CID 66568135
tert-butyl (3R)-4-(4-aminobicyclo[2.2.2]octane-1-carbonyl)-3-methylpiperazine-1-carboxylate
CID 178203147
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
tert-butyl 3-ethyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 154652517

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate (CID 178042493) is tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate is C/C=C(\N=C(C)/C=C/CC)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is KXVKTCYOSOMBDT-LNSMJLIMSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-8-10-11-15(3)20-17(9-2)22-13-12-21(14-16(22)4)18(23)24-19(5,6)7/h9-11,16H,8,12-14H2,1-7H3/b11-10+,17-9+,20-15-/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(Z)-1-[(Z)-[(E)-hex-3-en-2-ylidene]amino]prop-1-enyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178042493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).