tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate

C21H37NO3 — CID 102193334

IUPACtert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate
SMILESCCCCCCC/C=C/[C@H](C=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-14-18(17-23)19-15-12-13-16-22(19)20(24)25-21(2,3)4/h11,14,17-19H,5-10,12-13,15-16H2,1-4H3/b14-11+/t18-,19-/m1/s1
InChIKeyGMQRFRCCPMDQTE-UPQQSIJHSA-N
MW351.53 g/mol
LogP5.51
Rot. Bonds9

About tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate (PubChem CID 102193334) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate
PubChem CID102193334
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Nametert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate
SMILESCCCCCCC/C=C/[C@H](C=O)[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-14-18(17-23)19-15-12-13-16-22(19)20(24)25-21(2,3)4/h11,14,17-19H,5-10,12-13,15-16H2,1-4H3/b14-11+/t18-,19-/m1/s1
InChIKeyGMQRFRCCPMDQTE-UPQQSIJHSA-N
XLogP5.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R,6R)-3,6-dimethyl-2-[(E)-5-methyl-2-oxohex-3-enyl]piperidine-1-carboxylate
CID 11244220
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
tert-butyl (2S,6R)-4-oxo-2-[(Z)-5-oxopent-1-en-3-ynyl]-6-prop-2-enylpiperidine-1-carboxylate
CID 135062471
Tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate
CID 71227971
tert-butyl (2R)-2-[2-[cyclopropyl(methyl)amino]ethyl]-5-methylpiperidine-1-carboxylate;(4Z)-3-methylidenehepta-4,6-dienal
CID 143729748
(4aR,6R,9aR)-6-methyl-1-(2-methylpentan-3-yl)-4,4a,5,6,7,9a-hexahydro-3H-cyclohepta[b]pyridin-2-one;tert-butyl formate
CID 170611667
tert-butyl (2R)-2-[(E,2S)-1-oxooct-3-en-2-yl]pyrrolidine-1-carboxylate
CID 25098986
tert-butyl (2R,6R)-4-oxo-2-pent-4-enyl-6-propan-2-ylpiperidine-1-carboxylate
CID 49782443
tert-butyl (2R)-2-[(2S)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
CID 102193330
tert-butyl (2S)-2-[(2R)-4-methyl-1-oxopent-3-en-2-yl]piperidine-1-carboxylate
CID 102193331
tert-butyl (2R)-2-[(2S)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102193332
tert-butyl (2S)-2-[(2R)-1-cyclohexylidene-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102193333

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate (CID 102193334) is tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate is CCCCCCC/C=C/[C@H](C=O)[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate?
The InChIKey is GMQRFRCCPMDQTE-UPQQSIJHSA-N. The full InChI is InChI=1S/C21H37NO3/c1-5-6-7-8-9-10-11-14-18(17-23)19-15-12-13-16-22(19)20(24)25-21(2,3)4/h11,14,17-19H,5-10,12-13,15-16H2,1-4H3/b14-11+/t18-,19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate has a molecular weight of 351.53 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E,2S)-1-oxoundec-3-en-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 102193334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).