(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H21FO4 — CID 20839680

IUPAC(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C(C)=C/C1[C@@H](C(=O)OCc2cccc(F)c2)C1(C)C
InChIInChI=1S/C18H21FO4/c1-11(16(20)22-4)8-14-15(18(14,2)3)17(21)23-10-12-6-5-7-13(19)9-12/h5-9,14-15H,10H2,1-4H3/b11-8+/t14?,15-/m0/s1
InChIKeyGAMLZMDCNBMBEH-VXAYUFKLSA-N
MW320.36 g/mol
LogP3.26
Rot. Bonds5

About (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 20839680) has the molecular formula C18H21FO4 and a molecular weight of 320.36 g/mol. Its IUPAC name is (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID20839680
Molecular FormulaC18H21FO4
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C(C)=C/C1[C@@H](C(=O)OCc2cccc(F)c2)C1(C)C
InChIInChI=1S/C18H21FO4/c1-11(16(20)22-4)8-14-15(18(14,2)3)17(21)23-10-12-6-5-7-13(19)9-12/h5-9,14-15H,10H2,1-4H3/b11-8+/t14?,15-/m0/s1
InChIKeyGAMLZMDCNBMBEH-VXAYUFKLSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cis-(3-methoxyphenyl)methyl (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6442466
trans-(3-fluorophenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 102061024
trans-[3-(3-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88757633
trans-[3-(4-fluorophenyl)phenyl]methyl (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54249336
trans-[3-(4-fluorophenyl)phenyl]methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88758972
(3-phenylphenyl)methyl 3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88777036
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(3-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
trans-(3-phenylphenyl)methyl (1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrafluoroprop-1-enyl)cyclopropane-1-carboxylate
CID 70584004
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
2-[3-[[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]oxymethyl]phenoxy]acetic acid
CID 139896329
trans-(3-phenylphenyl)methyl (1R,3R)-3-(2,3-dichloro-3,3-difluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 88777574

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 20839680) is (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)/C(C)=C/C1[C@@H](C(=O)OCc2cccc(F)c2)C1(C)C.
What is the InChIKey of (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is GAMLZMDCNBMBEH-VXAYUFKLSA-N. The full InChI is InChI=1S/C18H21FO4/c1-11(16(20)22-4)8-14-15(18(14,2)3)17(21)23-10-12-6-5-7-13(19)9-12/h5-9,14-15H,10H2,1-4H3/b11-8+/t14?,15-/m0/s1.
What are the key properties of (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 320.36 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 20839680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).