propyl 3-amino-4-fluoro-4-methylhept-2-enoate

C11H20FNO2 — CID 139829355

IUPACpropyl 3-amino-4-fluoro-4-methylhept-2-enoate
SMILESCCCOC(=O)C=C(N)C(C)(F)CCC
InChIInChI=1S/C11H20FNO2/c1-4-6-11(3,12)9(13)8-10(14)15-7-5-2/h8H,4-7,13H2,1-3H3
InChIKeyVCVXNFHOLCYWEK-UHFFFAOYSA-N
MW217.28 g/mol
LogP2.31
Rot. Bonds6

About propyl 3-amino-4-fluoro-4-methylhept-2-enoate

propyl 3-amino-4-fluoro-4-methylhept-2-enoate (PubChem CID 139829355) has the molecular formula C11H20FNO2 and a molecular weight of 217.28 g/mol. Its IUPAC name is propyl 3-amino-4-fluoro-4-methylhept-2-enoate.

Molecular Properties

Compound Namepropyl 3-amino-4-fluoro-4-methylhept-2-enoate
PubChem CID139829355
Molecular FormulaC11H20FNO2
Molecular Weight217.28 g/mol
Exact Mass217.15
IUPAC Namepropyl 3-amino-4-fluoro-4-methylhept-2-enoate
SMILESCCCOC(=O)C=C(N)C(C)(F)CCC
InChIInChI=1S/C11H20FNO2/c1-4-6-11(3,12)9(13)8-10(14)15-7-5-2/h8H,4-7,13H2,1-3H3
InChIKeyVCVXNFHOLCYWEK-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
2-fluoro-2-methylpentanamide
CID 134346431
propyl (Z)-3-amino-4-methoxybut-2-enoate
CID 88823275
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
propyl 2,2-difluorobutanoate
CID 88537819
dipropyl (Z)-2-iodobut-2-enedioate
CID 5359092
carbamic acid;propyl prop-2-enoate
CID 87571569
diethyl (E)-2-propoxybut-2-enedioate
CID 177435728
1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
3-fluoro-3-methylhexan-2-one
CID 157210993
propyl 3-aminoprop-2-enoate
CID 154061664

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-4-fluoro-4-methylhept-2-enoate?
The IUPAC name of propyl 3-amino-4-fluoro-4-methylhept-2-enoate (CID 139829355) is propyl 3-amino-4-fluoro-4-methylhept-2-enoate.
What is the SMILES notation for propyl 3-amino-4-fluoro-4-methylhept-2-enoate?
The canonical SMILES for propyl 3-amino-4-fluoro-4-methylhept-2-enoate is CCCOC(=O)C=C(N)C(C)(F)CCC.
What is the InChIKey of propyl 3-amino-4-fluoro-4-methylhept-2-enoate?
The InChIKey is VCVXNFHOLCYWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20FNO2/c1-4-6-11(3,12)9(13)8-10(14)15-7-5-2/h8H,4-7,13H2,1-3H3.
What are the key properties of propyl 3-amino-4-fluoro-4-methylhept-2-enoate?
propyl 3-amino-4-fluoro-4-methylhept-2-enoate has a molecular weight of 217.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-4-fluoro-4-methylhept-2-enoate is sourced from PubChem (CID 139829355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).