2-piperidin-4-ylidenebutanedioic acid

C9H13NO4 — CID 142627984

IUPAC2-piperidin-4-ylidenebutanedioic acid
SMILESO=C(O)CC(C(=O)O)=C1CCNCC1
InChIInChI=1S/C9H13NO4/c11-8(12)5-7(9(13)14)6-1-3-10-4-2-6/h10H,1-5H2,(H,11,12)(H,13,14)
InChIKeyNVEWMLQEKZXUMO-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.23
Rot. Bonds3

About 2-piperidin-4-ylidenebutanedioic acid

2-piperidin-4-ylidenebutanedioic acid (PubChem CID 142627984) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-piperidin-4-ylidenebutanedioic acid.

Molecular Properties

Compound Name2-piperidin-4-ylidenebutanedioic acid
PubChem CID142627984
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-piperidin-4-ylidenebutanedioic acid
SMILESO=C(O)CC(C(=O)O)=C1CCNCC1
InChIInChI=1S/C9H13NO4/c11-8(12)5-7(9(13)14)6-1-3-10-4-2-6/h10H,1-5H2,(H,11,12)(H,13,14)
InChIKeyNVEWMLQEKZXUMO-UHFFFAOYSA-N
XLogP0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylidenebutanedioic acid?
The IUPAC name of 2-piperidin-4-ylidenebutanedioic acid (CID 142627984) is 2-piperidin-4-ylidenebutanedioic acid.
What is the SMILES notation for 2-piperidin-4-ylidenebutanedioic acid?
The canonical SMILES for 2-piperidin-4-ylidenebutanedioic acid is O=C(O)CC(C(=O)O)=C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylidenebutanedioic acid?
The InChIKey is NVEWMLQEKZXUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(12)5-7(9(13)14)6-1-3-10-4-2-6/h10H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-piperidin-4-ylidenebutanedioic acid?
2-piperidin-4-ylidenebutanedioic acid has a molecular weight of 199.21 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylidenebutanedioic acid is sourced from PubChem (CID 142627984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).