1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

C22H21FN2O3 — CID 154587243

IUPAC1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]c1cc(O[C@@H]2CCN(C(=O)C=C)C[C@H]2F)cc(-c2ccccc2OC)c1
InChIInChI=1S/C22H21FN2O3/c1-4-22(26)25-10-9-21(19(23)14-25)28-17-12-15(11-16(13-17)24-2)18-7-5-6-8-20(18)27-3/h4-8,11-13,19,21H,1,9-10,14H2,3H3/t19-,21-/m1/s1
InChIKeyMUMSNTRMEUCVTI-TZIWHRDSSA-N
MW380.42 g/mol
LogP4.42
Rot. Bonds5

About 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 154587243) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID154587243
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]c1cc(O[C@@H]2CCN(C(=O)C=C)C[C@H]2F)cc(-c2ccccc2OC)c1
InChIInChI=1S/C22H21FN2O3/c1-4-22(26)25-10-9-21(19(23)14-25)28-17-12-15(11-16(13-17)24-2)18-7-5-6-8-20(18)27-3/h4-8,11-13,19,21H,1,9-10,14H2,3H3/t19-,21-/m1/s1
InChIKeyMUMSNTRMEUCVTI-TZIWHRDSSA-N
XLogP4.42
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 154587243) is 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is [C-]#[N+]c1cc(O[C@@H]2CCN(C(=O)C=C)C[C@H]2F)cc(-c2ccccc2OC)c1.
What is the InChIKey of 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MUMSNTRMEUCVTI-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-4-22(26)25-10-9-21(19(23)14-25)28-17-12-15(11-16(13-17)24-2)18-7-5-6-8-20(18)27-3/h4-8,11-13,19,21H,1,9-10,14H2,3H3/t19-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 380.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-fluoro-4-[3-isocyano-5-(2-methoxyphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154587243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).