tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate

C14H23NO4 — CID 139730431

IUPACtert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate
SMILESCOC(=O)/C=C/N1CCCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)11-7-5-6-9-15(11)10-8-12(16)18-4/h8,10-11H,5-7,9H2,1-4H3/b10-8+/t11-/m0/s1
InChIKeyIGDCEAACECSTNN-UQSGXBNBSA-N
MW269.34 g/mol
LogP1.87
Rot. Bonds3

About tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate

tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate (PubChem CID 139730431) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate
PubChem CID139730431
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate
SMILESCOC(=O)/C=C/N1CCCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)11-7-5-6-9-15(11)10-8-12(16)18-4/h8,10-11H,5-7,9H2,1-4H3/b10-8+/t11-/m0/s1
InChIKeyIGDCEAACECSTNN-UQSGXBNBSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-methylazepan-1-yl)prop-2-enoate
CID 79897147
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999
ethyl (2S)-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyrrolidine-2-carboxylate
CID 121013040
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
CID 162684972
CID 162684972
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126
tert-butyl 4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 114518397
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate (CID 139730431) is tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate is COC(=O)/C=C/N1CCCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate?
The InChIKey is IGDCEAACECSTNN-UQSGXBNBSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)11-7-5-6-9-15(11)10-8-12(16)18-4/h8,10-11H,5-7,9H2,1-4H3/b10-8+/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate?
tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-2-carboxylate is sourced from PubChem (CID 139730431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).