propan-2-yl 3-amino-4-fluorohex-2-enoate

C9H16FNO2 — CID 139829368

IUPACpropan-2-yl 3-amino-4-fluorohex-2-enoate
SMILESCCC(F)C(N)=CC(=O)OC(C)C
InChIInChI=1S/C9H16FNO2/c1-4-7(10)8(11)5-9(12)13-6(2)3/h5-7H,4,11H2,1-3H3
InChIKeyJYXMADFOUZEHCB-UHFFFAOYSA-N
MW189.23 g/mol
LogP1.53
Rot. Bonds4

About propan-2-yl 3-amino-4-fluorohex-2-enoate

propan-2-yl 3-amino-4-fluorohex-2-enoate (PubChem CID 139829368) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is propan-2-yl 3-amino-4-fluorohex-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-amino-4-fluorohex-2-enoate
PubChem CID139829368
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Namepropan-2-yl 3-amino-4-fluorohex-2-enoate
SMILESCCC(F)C(N)=CC(=O)OC(C)C
InChIInChI=1S/C9H16FNO2/c1-4-7(10)8(11)5-9(12)13-6(2)3/h5-7H,4,11H2,1-3H3
InChIKeyJYXMADFOUZEHCB-UHFFFAOYSA-N
XLogP1.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.53
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

propan-2-yl 3-amino-4-fluorohept-2-enoate
CID 139829362
propan-2-yl 3,3-difluoroprop-2-enoate
CID 14616838
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
ethyl (E)-3-amino-4-methylpent-2-enoate
CID 11579171
propan-2-yl 3-methylhept-2-enoate
CID 123660436
propan-2-yl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87341735
dipropan-2-yl (Z)-2-iodobut-2-enedioate
CID 87641427
methyl 3-amino-4,4-difluorobut-2-enoate
CID 130897688
1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903610
propan-2-yl prop-2-enoate;propyl prop-2-enoate
CID 19001097
propan-2-yl (E)-3-acetamidobut-2-enoate
CID 10750015
propan-2-yl (2R)-2-ethylbut-3-enoate
CID 101242272

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-amino-4-fluorohex-2-enoate?
The IUPAC name of propan-2-yl 3-amino-4-fluorohex-2-enoate (CID 139829368) is propan-2-yl 3-amino-4-fluorohex-2-enoate.
What is the SMILES notation for propan-2-yl 3-amino-4-fluorohex-2-enoate?
The canonical SMILES for propan-2-yl 3-amino-4-fluorohex-2-enoate is CCC(F)C(N)=CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-amino-4-fluorohex-2-enoate?
The InChIKey is JYXMADFOUZEHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-4-7(10)8(11)5-9(12)13-6(2)3/h5-7H,4,11H2,1-3H3.
What are the key properties of propan-2-yl 3-amino-4-fluorohex-2-enoate?
propan-2-yl 3-amino-4-fluorohex-2-enoate has a molecular weight of 189.23 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-amino-4-fluorohex-2-enoate is sourced from PubChem (CID 139829368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).