cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

C17H28O4 — CID 74765965

IUPACcis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)C(C)C)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-8-12-9-17(15(19)20-7,14(18)11(2)3)10-13(12)21-16(4,5)6/h8,11-13H,1,9-10H2,2-7H3/t12-,13-,17?/m0/s1
InChIKeyFSUHIALXDHTUTA-RNWUTADCSA-N
MW296.41 g/mol
LogP3.15
Rot. Bonds5

About cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (PubChem CID 74765965) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
PubChem CID74765965
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namecis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESC=C[C@H]1CC(C(=O)OC)(C(=O)C(C)C)C[C@@H]1OC(C)(C)C
InChIInChI=1S/C17H28O4/c1-8-12-9-17(15(19)20-7,14(18)11(2)3)10-13(12)21-16(4,5)6/h8,11-13H,1,9-10H2,2-7H3/t12-,13-,17?/m0/s1
InChIKeyFSUHIALXDHTUTA-RNWUTADCSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-acetyl-3-butoxy-4-ethenylcyclopentane-1-carboxylate
CID 14120316
Methyl (3R,4S)-3-t-butoxy-1-(cyclohexylcarbonyl)-4-vinylcyclopentane-1-carboxylate
CID 74765960
Di-t-butyl (3R,4S)-3-t-butoxy-4-vinylcyclopentane-1,1-dicarboxylate
CID 74765961
Methyl (3R,4S)-1-acetyl-3-t-butoxy-4-vinylcyclopentane-1-carboxylate
CID 74765970
Dimethyl (3R,4S)-3-t-butoxy-4-vinylcyclopentane-1,1-dicarboxylate
CID 74765977
Methyl (3R,4S)-3-t-butoxy-1-pentanoyl-4-vinylcyclopentane-1-carboxylate
CID 74765979
trans-ditert-butyl (3R,4S)-3-hydroxy-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 132918702
cis-dimethyl (3R,4S)-3-ethoxy-4-[(E)-2-trimethylsilylethenyl]cyclopentane-1,1-dicarboxylate
CID 155931987
methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10108506
Dimethyl 3-acetyloxy-4-ethenyl-3-methylcyclopentane-1,1-dicarboxylate
CID 14120305
tert-butyl (1S,3R,4S)-3-butoxy-4-ethenylcyclopentane-1-carboxylate
CID 101616378
tert-butyl (1S,3R,4S)-3-(2,2-dimethylpropanoyloxy)-4-ethenylcyclopentane-1-carboxylate
CID 101616379

Frequently Asked Questions

What is the IUPAC name of cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (CID 74765965) is cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is C=C[C@H]1CC(C(=O)OC)(C(=O)C(C)C)C[C@@H]1OC(C)(C)C.
What is the InChIKey of cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The InChIKey is FSUHIALXDHTUTA-RNWUTADCSA-N. The full InChI is InChI=1S/C17H28O4/c1-8-12-9-17(15(19)20-7,14(18)11(2)3)10-13(12)21-16(4,5)6/h8,11-13H,1,9-10H2,2-7H3/t12-,13-,17?/m0/s1.
What are the key properties of cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (3R,4S)-3-ethenyl-1-(2-methylpropanoyl)-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 74765965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).