1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate

C16H27NO5 — CID 14541454

IUPAC1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(/C=C/CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-5-21-14(19)13-11-12(7-6-10-18)8-9-17(13)15(20)22-16(2,3)4/h6-7,12-13,18H,5,8-11H2,1-4H3/b7-6+
InChIKeyRQLOTWZPTKQIIQ-VOTSOKGWSA-N
MW313.39 g/mol
LogP2.11
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate (PubChem CID 14541454) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate
PubChem CID14541454
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate
SMILESCCOC(=O)C1CC(/C=C/CO)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-5-21-14(19)13-11-12(7-6-10-18)8-9-17(13)15(20)22-16(2,3)4/h6-7,12-13,18H,5,8-11H2,1-4H3/b7-6+
InChIKeyRQLOTWZPTKQIIQ-VOTSOKGWSA-N
XLogP2.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-ethyl 4-[(E)-3-oxoprop-1-enyl]piperidine-1,2-dicarboxylate
CID 14541452
1-O-tert-butyl 2-O-ethyl 4-[(E)-3-bromoprop-1-enyl]piperidine-1,2-dicarboxylate
CID 14541456
Boc-N(Me)Bmt(E)-Oallyl
CID 23589230
1-(Tert-butoxycarbonyl)-2-ethoxycarbonylpiperidine-4-acrylaldehyde
CID 56607884
(2S,4R)-4-[(E)-but-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66862540
(2S,4R)-4-but-2-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66862541
1-O-tert-butyl 2-O-ethyl 4-(3-hydroxyprop-1-enyl)piperidine-1,2-dicarboxylate
CID 67887792
1-O-tert-butyl 2-O-ethyl 4-(3-bromoprop-1-enyl)piperidine-1,2-dicarboxylate
CID 67887927
1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid
CID 70052309
2-O-tert-butyl 3-O-ethyl (1R,3R,4S)-2-azabicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 130252824
(2S,3R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 132099990
[(E)-1-[2-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-ethylpent-1-enyl]phosphonic acid
CID 139642683

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate (CID 14541454) is 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate is CCOC(=O)C1CC(/C=C/CO)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate?
The InChIKey is RQLOTWZPTKQIIQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H27NO5/c1-5-21-14(19)13-11-12(7-6-10-18)8-9-17(13)15(20)22-16(2,3)4/h6-7,12-13,18H,5,8-11H2,1-4H3/b7-6+.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 4-[(E)-3-hydroxyprop-1-enyl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 14541454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).