[(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate

C25H37NO3 — CID 10597081

IUPAC[(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](C)[C@H]1C(=O)N[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-14-17-23(27)29-20(2)24-22(26-25(24)28)19-18-21-15-12-11-13-16-21/h11-13,15-16,18-20,22,24H,3-10,14,17H2,1-2H3,(H,26,28)/b19-18+/t20-,22-,24+/m0/s1
InChIKeyZJGPZHLRIXNMDC-VHSWVBBSSA-N
MW399.58 g/mol
LogP5.67
Rot. Bonds14

About [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate

[(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate (PubChem CID 10597081) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate.

Molecular Properties

Compound Name[(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate
PubChem CID10597081
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name[(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)O[C@@H](C)[C@H]1C(=O)N[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-14-17-23(27)29-20(2)24-22(26-25(24)28)19-18-21-15-12-11-13-16-21/h11-13,15-16,18-20,22,24H,3-10,14,17H2,1-2H3,(H,26,28)/b19-18+/t20-,22-,24+/m0/s1
InChIKeyZJGPZHLRIXNMDC-VHSWVBBSSA-N
XLogP5.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate with MolForge

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Related Compounds

[(Z)-2-phenylethenyl] hexadecanoate
CID 177448734
benzhydryl hexacosanoate
CID 23119643
3-ethyl-4-(2-phenylethenyl)azetidin-2-one
CID 54427704
1-phenylundec-1-en-3-one
CID 3805572
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
[(E,3R,4R)-3-[(S)-hydroxy(phenyl)methyl]-1-phenylundec-1-en-4-yl] octanoate
CID 102467280
ethyl N-[2-oxo-4-(2-phenylethenyl)azetidin-3-yl]carbamate
CID 70500389
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate?
The IUPAC name of [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate (CID 10597081) is [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate.
What is the SMILES notation for [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate?
The canonical SMILES for [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate is CCCCCCCCCCCC(=O)O[C@@H](C)[C@H]1C(=O)N[C@H]1/C=C/c1ccccc1.
What is the InChIKey of [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate?
The InChIKey is ZJGPZHLRIXNMDC-VHSWVBBSSA-N. The full InChI is InChI=1S/C25H37NO3/c1-3-4-5-6-7-8-9-10-14-17-23(27)29-20(2)24-22(26-25(24)28)19-18-21-15-12-11-13-16-21/h11-13,15-16,18-20,22,24H,3-10,14,17H2,1-2H3,(H,26,28)/b19-18+/t20-,22-,24+/m0/s1.
What are the key properties of [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate?
[(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate has a molecular weight of 399.58 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,4S)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]ethyl] dodecanoate is sourced from PubChem (CID 10597081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).