(E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

C11H16N2O4 — CID 43209435

IUPAC(E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCCN(C(=O)NC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H16N2O4/c1-8-3-2-6-13(7-8)11(17)12-9(14)4-5-10(15)16/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,12,14,17)/b5-4+
InChIKeyHGBUNDVJCQDTSA-SNAWJCMRSA-N
MW240.26 g/mol
LogP0.60
Rot. Bonds2

About (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 43209435) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID43209435
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCC1CCCN(C(=O)NC(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H16N2O4/c1-8-3-2-6-13(7-8)11(17)12-9(14)4-5-10(15)16/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,12,14,17)/b5-4+
InChIKeyHGBUNDVJCQDTSA-SNAWJCMRSA-N
XLogP0.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.60
H-Bond Donors ≤ 52
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 (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid (CID 43209435) is (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is CC1CCCN(C(=O)NC(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is HGBUNDVJCQDTSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8-3-2-6-13(7-8)11(17)12-9(14)4-5-10(15)16/h4-5,8H,2-3,6-7H2,1H3,(H,15,16)(H,12,14,17)/b5-4+.
What are the key properties of (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43209435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).