cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate

C20H25NO3 — CID 15358908

IUPACcyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate
SMILESC=C(C)[C@H]1[C@H](C(=O)OC2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-14(2)18-17(20(23)24-16-11-7-4-8-12-16)19(22)21(18)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-18H,1,4,7-8,11-13H2,2H3/t17-,18-/m0/s1
InChIKeyQFJVKDZWPHUFDH-ROUUACIJSA-N
MW327.42 g/mol
LogP3.47
Rot. Bonds5

About cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate

cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate (PubChem CID 15358908) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate
PubChem CID15358908
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namecyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate
SMILESC=C(C)[C@H]1[C@H](C(=O)OC2CCCCC2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H25NO3/c1-14(2)18-17(20(23)24-16-11-7-4-8-12-16)19(22)21(18)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-18H,1,4,7-8,11-13H2,2H3/t17-,18-/m0/s1
InChIKeyQFJVKDZWPHUFDH-ROUUACIJSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549111
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44549112
[(1R)-1-[(3S)-2-oxo-1-(5-phenylpentanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549114
[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44549231
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550819
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550949
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
CID 44550950
[(1R)-1-[(3S)-2-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 5-phenylpentanoate
CID 44550951
[(1R)-1-[(3S)-2-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550953
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(3-phenylpropanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550818
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
CID 44550821

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate?
The IUPAC name of cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate (CID 15358908) is cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate.
What is the SMILES notation for cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate?
The canonical SMILES for cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate is C=C(C)[C@H]1[C@H](C(=O)OC2CCCCC2)C(=O)N1Cc1ccccc1.
What is the InChIKey of cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate?
The InChIKey is QFJVKDZWPHUFDH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14(2)18-17(20(23)24-16-11-7-4-8-12-16)19(22)21(18)13-15-9-5-3-6-10-15/h3,5-6,9-10,16-18H,1,4,7-8,11-13H2,2H3/t17-,18-/m0/s1.
What are the key properties of cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate?
cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S,4R)-1-benzyl-2-oxo-4-prop-1-en-2-ylazetidine-3-carboxylate is sourced from PubChem (CID 15358908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).