2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid

C9H16N2O2 — CID 103261194

IUPAC2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNN1CCCCC1)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-8(9(12)13)7-10-11-5-3-2-4-6-11/h10H,1-7H2,(H,12,13)
InChIKeyQAUYOLKFVJFHJF-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.62
Rot. Bonds4

About 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid

2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid (PubChem CID 103261194) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid
PubChem CID103261194
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNN1CCCCC1)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-8(9(12)13)7-10-11-5-3-2-4-6-11/h10H,1-7H2,(H,12,13)
InChIKeyQAUYOLKFVJFHJF-UHFFFAOYSA-N
XLogP0.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.62
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 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid (CID 103261194) is 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid is C=C(CNN1CCCCC1)C(=O)O.
What is the InChIKey of 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid?
The InChIKey is QAUYOLKFVJFHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-8(9(12)13)7-10-11-5-3-2-4-6-11/h10H,1-7H2,(H,12,13).
What are the key properties of 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid?
2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid has a molecular weight of 184.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(piperidin-1-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103261194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).