methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate

C14H18F2N2O3 — CID 162405133

IUPACmethyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate
SMILESCN[C@@H](CCC(=C(F)F)c1ccc(OC)nc1)C(=O)OC
InChIInChI=1S/C14H18F2N2O3/c1-17-11(14(19)21-3)6-5-10(13(15)16)9-4-7-12(20-2)18-8-9/h4,7-8,11,17H,5-6H2,1-3H3/t11-/m0/s1
InChIKeyLXWKWGZHWVBOQK-NSHDSACASA-N
MW300.31 g/mol
LogP2.24
Rot. Bonds7

About methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate

methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate (PubChem CID 162405133) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate.

Molecular Properties

Compound Namemethyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate
PubChem CID162405133
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Namemethyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate
SMILESCN[C@@H](CCC(=C(F)F)c1ccc(OC)nc1)C(=O)OC
InChIInChI=1S/C14H18F2N2O3/c1-17-11(14(19)21-3)6-5-10(13(15)16)9-4-7-12(20-2)18-8-9/h4,7-8,11,17H,5-6H2,1-3H3/t11-/m0/s1
InChIKeyLXWKWGZHWVBOQK-NSHDSACASA-N
XLogP2.24
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate?
The IUPAC name of methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate (CID 162405133) is methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate.
What is the SMILES notation for methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate?
The canonical SMILES for methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate is CN[C@@H](CCC(=C(F)F)c1ccc(OC)nc1)C(=O)OC.
What is the InChIKey of methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate?
The InChIKey is LXWKWGZHWVBOQK-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-17-11(14(19)21-3)6-5-10(13(15)16)9-4-7-12(20-2)18-8-9/h4,7-8,11,17H,5-6H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate?
methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6,6-difluoro-5-(6-methoxy-3-pyridinyl)-2-(methylamino)hex-5-enoate is sourced from PubChem (CID 162405133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).