(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid

C11H12N2O2 — CID 130547900

IUPAC(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1N1CCC1
InChIInChI=1S/C11H12N2O2/c14-10(15)5-4-9-3-1-6-12-11(9)13-7-2-8-13/h1,3-6H,2,7-8H2,(H,14,15)/b5-4+
InChIKeyADKVJHRDGZOPPN-SNAWJCMRSA-N
MW204.23 g/mol
LogP1.39
Rot. Bonds3

About (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 130547900) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID130547900
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccnc1N1CCC1
InChIInChI=1S/C11H12N2O2/c14-10(15)5-4-9-3-1-6-12-11(9)13-7-2-8-13/h1,3-6H,2,7-8H2,(H,14,15)/b5-4+
InChIKeyADKVJHRDGZOPPN-SNAWJCMRSA-N
XLogP1.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114057014
(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114172526
(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114087574
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-(azocan-1-yl)phenyl]prop-2-enoic acid
CID 29019087
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-(pyrimidin-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107525691
3-(azetidin-1-yl)pyrazine-2-carboxylic acid
CID 117102486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 130547900) is (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccnc1N1CCC1.
What is the InChIKey of (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ADKVJHRDGZOPPN-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12N2O2/c14-10(15)5-4-9-3-1-6-12-11(9)13-7-2-8-13/h1,3-6H,2,7-8H2,(H,14,15)/b5-4+.
What are the key properties of (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 204.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 130547900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).