(4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione

C12H16ClNO2 — CID 135031183

IUPAC(4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione
SMILESC=CCN1C[C@H](CCl)[C@]2(CCCC2=O)C1=O
InChIInChI=1S/C12H16ClNO2/c1-2-6-14-8-9(7-13)12(11(14)16)5-3-4-10(12)15/h2,9H,1,3-8H2/t9-,12-/m0/s1
InChIKeyCZPCRSVYIKDOLC-CABZTGNLSA-N
MW241.72 g/mol
LogP1.61
Rot. Bonds3

About (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione

(4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione (PubChem CID 135031183) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione.

Molecular Properties

Compound Name(4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione
PubChem CID135031183
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione
SMILESC=CCN1C[C@H](CCl)[C@]2(CCCC2=O)C1=O
InChIInChI=1S/C12H16ClNO2/c1-2-6-14-8-9(7-13)12(11(14)16)5-3-4-10(12)15/h2,9H,1,3-8H2/t9-,12-/m0/s1
InChIKeyCZPCRSVYIKDOLC-CABZTGNLSA-N
XLogP1.61
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione?
The IUPAC name of (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione (CID 135031183) is (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione.
What is the SMILES notation for (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione?
The canonical SMILES for (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione is C=CCN1C[C@H](CCl)[C@]2(CCCC2=O)C1=O.
What is the InChIKey of (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione?
The InChIKey is CZPCRSVYIKDOLC-CABZTGNLSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-6-14-8-9(7-13)12(11(14)16)5-3-4-10(12)15/h2,9H,1,3-8H2/t9-,12-/m0/s1.
What are the key properties of (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione?
(4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione has a molecular weight of 241.72 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(chloromethyl)-2-prop-2-enyl-2-azaspiro[4.4]nonane-1,9-dione is sourced from PubChem (CID 135031183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).