[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate

C19H23NO5 — CID 71575479

IUPAC[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate
SMILESC=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIInChI=1S/C19H23NO5/c1-3-4-10-17(21)20-11-16(19(20)23)14(2)25-18(22)13-24-12-15-8-6-5-7-9-15/h3,5-9,14,16H,1,4,10-13H2,2H3/t14-,16+/m1/s1
InChIKeyUNRCRMYCUUSWML-ZBFHGGJFSA-N
MW345.40 g/mol
LogP2.09
Rot. Bonds9

About [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate

[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate (PubChem CID 71575479) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate
PubChem CID71575479
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate
SMILESC=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O
InChIInChI=1S/C19H23NO5/c1-3-4-10-17(21)20-11-16(19(20)23)14(2)25-18(22)13-24-12-15-8-6-5-7-9-15/h3,5-9,14,16H,1,4,10-13H2,2H3/t14-,16+/m1/s1
InChIKeyUNRCRMYCUUSWML-ZBFHGGJFSA-N
XLogP2.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(3-phenylpropanoyl)azetidin-2-one
CID 44550582
1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]pent-4-en-1-one
CID 99983777
1-pent-4-enoyl-3-[(E)-2-phenylethenyl]pyrrolidin-2-one
CID 101054479
benzyl 2-methylhex-5-enoate
CID 14713099
3-(2-phenylmethoxyethyl)hept-6-en-2-one
CID 102459142
(3R)-1,3-dimethyl-4-(2-phenylmethoxyacetyl)piperazin-2-one
CID 95197684
2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11717107
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
3-amino-2-phenylmethoxyoct-7-en-4-one
CID 165464919
methyl 2-[4,7,10-tris[1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]hex-5-enoate
CID 174273398
[(2S)-2-hydroxy-3-phenylmethoxypropyl] undec-10-enoate
CID 71770260

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate?
The IUPAC name of [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate (CID 71575479) is [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate.
What is the SMILES notation for [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate?
The canonical SMILES for [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate is C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate?
The InChIKey is UNRCRMYCUUSWML-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H23NO5/c1-3-4-10-17(21)20-11-16(19(20)23)14(2)25-18(22)13-24-12-15-8-6-5-7-9-15/h3,5-9,14,16H,1,4,10-13H2,2H3/t14-,16+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate?
[(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate has a molecular weight of 345.40 g/mol, XLogP of 2.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-2-oxo-1-pent-4-enoylazetidin-3-yl]ethyl] 2-phenylmethoxyacetate is sourced from PubChem (CID 71575479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).