deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid

C28H53FN4O7 — CID 161094911

IUPACdeuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
SMILESCC(=O)[C@H]1CCCN(C)C1.CN1CCC[C@H](C(=O)O)C1.O=C(O)C1CCCNC1.O=C(O)[C@H]1CCCNC1.[2H]CF
InChIInChI=1S/C8H15NO.C7H13NO2.2C6H11NO2.CH3F/c1-7(10)8-4-3-5-9(2)6-8;1-8-4-2-3-6(5-8)7(9)10;2*8-6(9)5-2-1-3-7-4-5;1-2/h8H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,9,10);2*5,7H,1-4H2,(H,8,9);1H3/t8-;6-;5-;;/m000../s1/i;;;;1D
InChIKeyUHQYCDKVOYIUTN-HHLYOPRXSA-N
MW577.76 g/mol
LogP2.06
Rot. Bonds4

About deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid

deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid (PubChem CID 161094911) has the molecular formula C28H53FN4O7 and a molecular weight of 577.76 g/mol. Its IUPAC name is deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid.

Molecular Properties

Compound Namedeuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
PubChem CID161094911
Molecular FormulaC28H53FN4O7
Molecular Weight577.76 g/mol
Exact Mass577.40
IUPAC Namedeuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid
SMILESCC(=O)[C@H]1CCCN(C)C1.CN1CCC[C@H](C(=O)O)C1.O=C(O)C1CCCNC1.O=C(O)[C@H]1CCCNC1.[2H]CF
InChIInChI=1S/C8H15NO.C7H13NO2.2C6H11NO2.CH3F/c1-7(10)8-4-3-5-9(2)6-8;1-8-4-2-3-6(5-8)7(9)10;2*8-6(9)5-2-1-3-7-4-5;1-2/h8H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,9,10);2*5,7H,1-4H2,(H,8,9);1H3/t8-;6-;5-;;/m000../s1/i;;;;1D
InChIKeyUHQYCDKVOYIUTN-HHLYOPRXSA-N
XLogP2.06
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.76
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The IUPAC name of deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid (CID 161094911) is deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid.
What is the SMILES notation for deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The canonical SMILES for deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid is CC(=O)[C@H]1CCCN(C)C1.CN1CCC[C@H](C(=O)O)C1.O=C(O)C1CCCNC1.O=C(O)[C@H]1CCCNC1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
The InChIKey is UHQYCDKVOYIUTN-HHLYOPRXSA-N. The full InChI is InChI=1S/C8H15NO.C7H13NO2.2C6H11NO2.CH3F/c1-7(10)8-4-3-5-9(2)6-8;1-8-4-2-3-6(5-8)7(9)10;2*8-6(9)5-2-1-3-7-4-5;1-2/h8H,3-6H2,1-2H3;6H,2-5H2,1H3,(H,9,10);2*5,7H,1-4H2,(H,8,9);1H3/t8-;6-;5-;;/m000../s1/i;;;;1D.
What are the key properties of deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid?
deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid has a molecular weight of 577.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;(3S)-1-methylpiperidine-3-carboxylic acid;1-[(3S)-1-methylpiperidin-3-yl]ethanone;piperidine-3-carboxylic acid;(3S)-piperidine-3-carboxylic acid is sourced from PubChem (CID 161094911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).