tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene

C20H29NO3 — CID 135078914

IUPACtert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
SMILESC=Cc1ccccc1.CC(C)(C)OC(=O)N1CCC(CC=O)CC1
InChIInChI=1S/C12H21NO3.C8H8/c1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14;1-2-8-6-4-3-5-7-8/h9-10H,4-8H2,1-3H3;2-7H,1H2
InChIKeyOHHMRCWJWGOXCB-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene

tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene (PubChem CID 135078914) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene.

Molecular Properties

Compound Nametert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
PubChem CID135078914
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene
SMILESC=Cc1ccccc1.CC(C)(C)OC(=O)N1CCC(CC=O)CC1
InChIInChI=1S/C12H21NO3.C8H8/c1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14;1-2-8-6-4-3-5-7-8/h9-10H,4-8H2,1-3H3;2-7H,1H2
InChIKeyOHHMRCWJWGOXCB-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[[2-(3-ethenylphenyl)acetyl]amino]piperidine-1-carboxylate
CID 172648383
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 58591086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene?
The IUPAC name of tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene (CID 135078914) is tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene.
What is the SMILES notation for tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene?
The canonical SMILES for tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene is C=Cc1ccccc1.CC(C)(C)OC(=O)N1CCC(CC=O)CC1.
What is the InChIKey of tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene?
The InChIKey is OHHMRCWJWGOXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.C8H8/c1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14;1-2-8-6-4-3-5-7-8/h9-10H,4-8H2,1-3H3;2-7H,1H2.
What are the key properties of tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene?
tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene has a molecular weight of 331.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-oxoethyl)piperidine-1-carboxylate;styrene is sourced from PubChem (CID 135078914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).