prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate

C19H23NO5 — CID 71575475

IUPACprop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C19H23NO5/c1-3-12-24-19(23)20-13-16(18(20)22)14(2)25-17(21)11-7-10-15-8-5-4-6-9-15/h3-6,8-9,14,16H,1,7,10-13H2,2H3/t14-,16+/m1/s1
InChIKeyLXIWTLBPGJGJKC-ZBFHGGJFSA-N
MW345.39 g/mol
LogP2.72
Rot. Bonds8

About prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate

prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate (PubChem CID 71575475) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate
PubChem CID71575475
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Nameprop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIInChI=1S/C19H23NO5/c1-3-12-24-19(23)20-13-16(18(20)22)14(2)25-17(21)11-7-10-15-8-5-4-6-9-15/h3-6,8-9,14,16H,1,7,10-13H2,2H3/t14-,16+/m1/s1
InChIKeyLXIWTLBPGJGJKC-ZBFHGGJFSA-N
XLogP2.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate (CID 71575475) is prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate is C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O.
What is the InChIKey of prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate?
The InChIKey is LXIWTLBPGJGJKC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-12-24-19(23)20-13-16(18(20)22)14(2)25-17(21)11-7-10-15-8-5-4-6-9-15/h3-6,8-9,14,16H,1,7,10-13H2,2H3/t14-,16+/m1/s1.
What are the key properties of prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate?
prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-2-oxo-3-[(1R)-1-(4-phenylbutanoyloxy)ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 71575475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).