propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate

C15H19ClFNO2 — CID 169324708

IUPACpropan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate
SMILESC=CCN(c1ccc(F)c(Cl)c1)[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C15H19ClFNO2/c1-5-8-18(11(4)15(19)20-10(2)3)12-6-7-14(17)13(16)9-12/h5-7,9-11H,1,8H2,2-4H3/t11-/m0/s1
InChIKeyZCBCDUVBLUCNJM-NSHDSACASA-N
MW299.77 g/mol
LogP3.81
Rot. Bonds6

About propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate

propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate (PubChem CID 169324708) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate
PubChem CID169324708
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Namepropan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate
SMILESC=CCN(c1ccc(F)c(Cl)c1)[C@@H](C)C(=O)OC(C)C
InChIInChI=1S/C15H19ClFNO2/c1-5-8-18(11(4)15(19)20-10(2)3)12-6-7-14(17)13(16)9-12/h5-7,9-11H,1,8H2,2-4H3/t11-/m0/s1
InChIKeyZCBCDUVBLUCNJM-NSHDSACASA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate?
The IUPAC name of propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate (CID 169324708) is propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate?
The canonical SMILES for propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate is C=CCN(c1ccc(F)c(Cl)c1)[C@@H](C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate?
The InChIKey is ZCBCDUVBLUCNJM-NSHDSACASA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-5-8-18(11(4)15(19)20-10(2)3)12-6-7-14(17)13(16)9-12/h5-7,9-11H,1,8H2,2-4H3/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate?
propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate has a molecular weight of 299.77 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(3-chloro-4-fluoro-N-prop-2-enylanilino)propanoate is sourced from PubChem (CID 169324708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).