tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate

C14H24N2O3 — CID 155353442

IUPACtert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate
SMILESC/C=C/C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O3/c1-5-7-12(17)15-11-8-6-9-16(10-11)13(18)19-14(2,3)4/h5,7,11H,6,8-10H2,1-4H3,(H,15,17)/b7-5+/t11-/m0/s1
InChIKeySSDZSALEYFGUOO-ZRQQLDRUSA-N
MW268.36 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate (PubChem CID 155353442) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate
PubChem CID155353442
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate
SMILESC/C=C/C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O3/c1-5-7-12(17)15-11-8-6-9-16(10-11)13(18)19-14(2,3)4/h5,7,11H,6,8-10H2,1-4H3,(H,15,17)/b7-5+/t11-/m0/s1
InChIKeySSDZSALEYFGUOO-ZRQQLDRUSA-N
XLogP2.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl (3R)-3-[(2-methoxyacetyl)amino]piperidine-1-carboxylate
CID 53256453
tert-butyl 3-[[ethyl(methyl)carbamoyl]amino]piperidine-1-carboxylate
CID 126812951
tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
CID 142582835
tert-butyl (3S)-3-[[(E)-3-methoxy-2-methylprop-2-enoyl]amino]piperidine-1-carboxylate
CID 71514723
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460
tert-butyl (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 66564157
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-[[(2Z,4E)-5-chloro-2-sulfanylpenta-2,4-dienoyl]amino]piperidine-1-carboxylate
CID 143028613

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate (CID 155353442) is tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate is C/C=C/C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is SSDZSALEYFGUOO-ZRQQLDRUSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-7-12(17)15-11-8-6-9-16(10-11)13(18)19-14(2,3)4/h5,7,11H,6,8-10H2,1-4H3,(H,15,17)/b7-5+/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(E)-but-2-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155353442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).