methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate

C18H22O4 — CID 135055086

IUPACmethyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate
SMILESC=C[C@]1(OCc2ccccc2)C[C@H](CCC(=O)OC)CC1=O
InChIInChI=1S/C18H22O4/c1-3-18(22-13-14-7-5-4-6-8-14)12-15(11-16(18)19)9-10-17(20)21-2/h3-8,15H,1,9-13H2,2H3/t15-,18+/m1/s1
InChIKeyBYNZSIUPIIMLSF-QAPCUYQASA-N
MW302.37 g/mol
LogP3.06
Rot. Bonds7

About methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate

methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate (PubChem CID 135055086) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate
PubChem CID135055086
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namemethyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate
SMILESC=C[C@]1(OCc2ccccc2)C[C@H](CCC(=O)OC)CC1=O
InChIInChI=1S/C18H22O4/c1-3-18(22-13-14-7-5-4-6-8-14)12-15(11-16(18)19)9-10-17(20)21-2/h3-8,15H,1,9-13H2,2H3/t15-,18+/m1/s1
InChIKeyBYNZSIUPIIMLSF-QAPCUYQASA-N
XLogP3.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(2S,4S)-2-ethenyl-2-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentan-1-one
CID 102184319
cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one
CID 134940869
benzyl 3-(2,2-dichloro-3-oxocyclobutyl)propanoate;benzyl pent-4-enoate;methane
CID 163467354
methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207
[(1S,4R,5R)-5-ethenyl-4-(2-methoxy-2-oxoethyl)-5-(phenylmethoxymethyl)cyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
CID 11281362
methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate
CID 135025497
methyl 3-oxo-5-(4-oxo-1-phenylmethoxyazetidin-2-yl)pentanoate
CID 14811604
(4-methoxyphenyl)methyl 3-cyclopropylpropanoate
CID 56995818
methyl 3-(4-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 101133298
1-O-benzyl 5-O-methyl (2S)-2-aminopentanedioate
CID 56777388
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 2-[(2,2-dimethyl-3-oxocyclobutyl)oxyamino]acetate
CID 122370023

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate?
The IUPAC name of methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate (CID 135055086) is methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate?
The canonical SMILES for methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate is C=C[C@]1(OCc2ccccc2)C[C@H](CCC(=O)OC)CC1=O.
What is the InChIKey of methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate?
The InChIKey is BYNZSIUPIIMLSF-QAPCUYQASA-N. The full InChI is InChI=1S/C18H22O4/c1-3-18(22-13-14-7-5-4-6-8-14)12-15(11-16(18)19)9-10-17(20)21-2/h3-8,15H,1,9-13H2,2H3/t15-,18+/m1/s1.
What are the key properties of methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate?
methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate has a molecular weight of 302.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,3R)-3-ethenyl-4-oxo-3-phenylmethoxycyclopentyl]propanoate is sourced from PubChem (CID 135055086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).