(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid

C12H18N2O3 — CID 104892329

IUPAC(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)C1)=C1CNC1
InChIInChI=1S/C12H18N2O3/c1-8(10-5-13-6-10)11(15)14-4-2-3-9(7-14)12(16)17/h9,13H,2-7H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyLSIZMSINFJFGIX-VIFPVBQESA-N
MW238.29 g/mol
LogP0.23
Rot. Bonds2

About (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid (PubChem CID 104892329) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid
PubChem CID104892329
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)C1)=C1CNC1
InChIInChI=1S/C12H18N2O3/c1-8(10-5-13-6-10)11(15)14-4-2-3-9(7-14)12(16)17/h9,13H,2-7H2,1H3,(H,16,17)/t9-/m0/s1
InChIKeyLSIZMSINFJFGIX-VIFPVBQESA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.23
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 (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid (CID 104892329) is (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid is CC(C(=O)N1CCC[C@H](C(=O)O)C1)=C1CNC1.
What is the InChIKey of (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is LSIZMSINFJFGIX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(10-5-13-6-10)11(15)14-4-2-3-9(7-14)12(16)17/h9,13H,2-7H2,1H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 104892329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).