dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate

C11H20NO4+ — CID 7060736

IUPACdimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)[NH+]1CCCCC1
InChIInChI=1S/C11H19NO4/c1-15-10(13)8-9(11(14)16-2)12-6-4-3-5-7-12/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyAAXAJRVDHFSOFM-VIFPVBQESA-O
MW230.28 g/mol
LogP-0.84
Rot. Bonds4

About dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate

dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate (PubChem CID 7060736) has the molecular formula C11H20NO4+ and a molecular weight of 230.28 g/mol. Its IUPAC name is dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate
PubChem CID7060736
Molecular FormulaC11H20NO4+
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Namedimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)[NH+]1CCCCC1
InChIInChI=1S/C11H19NO4/c1-15-10(13)8-9(11(14)16-2)12-6-4-3-5-7-12/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1
InChIKeyAAXAJRVDHFSOFM-VIFPVBQESA-O
XLogP-0.84
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S)-2-(4-methylpiperidin-1-ium-1-yl)butanedioate
CID 7060778
dimethyl (2R)-2-aminobutanedioate
CID 6994535
methyl 3,3-diaminopropanoate;hydrochloride
CID 140507920
methyl (3S)-3-aminobutanoate;hydrochloride
CID 53487346
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
3-amino-4-[(2-methoxy-2-oxoethyl)-methylamino]-4-oxobutanoic acid
CID 64895138
methyl 3,4-dimethylpentanoate
CID 554058
methyl (4S)-5-methoxy-4-pyrrolidin-1-ium-1-ylpentanoate
CID 163130007
dimethyl 2-phosphanylbutanedioate
CID 57266092
dimethyl 3,7-diamino-5-oxononanedioate
CID 57305042
methyl 3-amino-3-chloropropanoate;hydrochloride
CID 119095933
dimethyl 2-pyrrolidin-1-ylbutanedioate
CID 4892838

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate?
The IUPAC name of dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate (CID 7060736) is dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate.
What is the SMILES notation for dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate?
The canonical SMILES for dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate is COC(=O)C[C@@H](C(=O)OC)[NH+]1CCCCC1.
What is the InChIKey of dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate?
The InChIKey is AAXAJRVDHFSOFM-VIFPVBQESA-O. The full InChI is InChI=1S/C11H19NO4/c1-15-10(13)8-9(11(14)16-2)12-6-4-3-5-7-12/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate?
dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate has a molecular weight of 230.28 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-piperidin-1-ium-1-ylbutanedioate is sourced from PubChem (CID 7060736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).