tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate

C14H23NO3 — CID 71714185

IUPACtert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate
SMILESC=C(C=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-11(10-16)9-12-7-5-6-8-15(12)13(17)18-14(2,3)4/h10,12H,1,5-9H2,2-4H3/t12-/m0/s1
InChIKeyAYMAJUYKNLREAL-LBPRGKRZSA-N
MW253.34 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate (PubChem CID 71714185) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate
PubChem CID71714185
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate
SMILESC=C(C=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3/c1-11(10-16)9-12-7-5-6-8-15(12)13(17)18-14(2,3)4/h10,12H,1,5-9H2,2-4H3/t12-/m0/s1
InChIKeyAYMAJUYKNLREAL-LBPRGKRZSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-methylidene-2-(3-oxobutyl)piperidine-1-carboxylate
CID 164678957
Tert-butyl 2-(3-oxopropyl)piperidine-1-carboxylate
CID 11096761
Tert-butyl 2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265373
tert-butyl (2R)-2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265374
tert-butyl (6R)-2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265376
tert-butyl (2S,6R)-2-formyl-6-prop-2-enylpiperidine-1-carboxylate
CID 87265451
Tert-butyl 2-(3-oxoprop-1-en-2-yl)piperidine-1-carboxylate
CID 123219749
Tert-butyl 2-(2-formylprop-2-enyl)pyrrolidine-1-carboxylate
CID 141798350
Tert-butyl 4-(2-formylprop-2-enyl)piperidine-1-carboxylate
CID 153602091
tert-butyl (2S)-2-[(E)-6-methoxy-1,6-dioxohex-3-en-3-yl]piperidine-1-carboxylate
CID 11416113
2-[(1-Methylpiperidin-2-yl)methyl]prop-2-enal
CID 117266799
2-[(1-Ethylpiperidin-2-yl)methyl]prop-2-enal
CID 117266800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate (CID 71714185) is tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate is C=C(C=O)C[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate?
The InChIKey is AYMAJUYKNLREAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(10-16)9-12-7-5-6-8-15(12)13(17)18-14(2,3)4/h10,12H,1,5-9H2,2-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-formylprop-2-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 71714185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).