ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate

C17H21N3O3 — CID 28661303

IUPACethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C(=O)n1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(22)15(12-8-4-3-5-9-12)16(21)20-14-11-7-6-10-13(14)18-19-20/h6-7,10-12,15H,2-5,8-9H2,1H3/t15-/m1/s1
InChIKeyOBLJEXFWTARABD-OAHLLOKOSA-N
MW315.37 g/mol
LogP2.83
Rot. Bonds4

About ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate

ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate (PubChem CID 28661303) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
PubChem CID28661303
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
SMILESCCOC(=O)[C@@H](C(=O)n1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(22)15(12-8-4-3-5-9-12)16(21)20-14-11-7-6-10-13(14)18-19-20/h6-7,10-12,15H,2-5,8-9H2,1H3/t15-/m1/s1
InChIKeyOBLJEXFWTARABD-OAHLLOKOSA-N
XLogP2.83
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate?
The IUPAC name of ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate (CID 28661303) is ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate.
What is the SMILES notation for ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate?
The canonical SMILES for ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate is CCOC(=O)[C@@H](C(=O)n1nnc2ccccc21)C1CCCCC1.
What is the InChIKey of ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate?
The InChIKey is OBLJEXFWTARABD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-23-17(22)15(12-8-4-3-5-9-12)16(21)20-14-11-7-6-10-13(14)18-19-20/h6-7,10-12,15H,2-5,8-9H2,1H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate?
ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate has a molecular weight of 315.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate is sourced from PubChem (CID 28661303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).