ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate

C19H25NO3 — CID 101373236

IUPACethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1C(C2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H25NO3/c1-2-23-19(22)17-16(15-11-7-4-8-12-15)18(21)20(17)13-14-9-5-3-6-10-14/h3,5-6,9-10,15-17H,2,4,7-8,11-13H2,1H3
InChIKeyCTPHVECRZUDEKX-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.16
Rot. Bonds5

About ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate

ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate (PubChem CID 101373236) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
PubChem CID101373236
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1C(C2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H25NO3/c1-2-23-19(22)17-16(15-11-7-4-8-12-15)18(21)20(17)13-14-9-5-3-6-10-14/h3,5-6,9-10,15-17H,2,4,7-8,11-13H2,1H3
InChIKeyCTPHVECRZUDEKX-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate (CID 101373236) is ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate is CCOC(=O)C1C(C2CCCCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate?
The InChIKey is CTPHVECRZUDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-23-19(22)17-16(15-11-7-4-8-12-15)18(21)20(17)13-14-9-5-3-6-10-14/h3,5-6,9-10,15-17H,2,4,7-8,11-13H2,1H3.
What are the key properties of ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate?
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 101373236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).