dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate

C19H22F3NO5 — CID 59648090

IUPACdimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate
SMILESC=CC[C@H]1N(C(=O)OC)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C19H22F3NO5/c1-4-6-15-18(16(24)26-2,11-5-12-23(15)17(25)27-3)28-14-9-7-13(8-10-14)19(20,21)22/h4,7-10,15H,1,5-6,11-12H2,2-3H3/t15-,18+/m1/s1
InChIKeyBOSULQSEWWNBDP-QAPCUYQASA-N
MW401.38 g/mol
LogP3.80
Rot. Bonds5

About dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate

dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate (PubChem CID 59648090) has the molecular formula C19H22F3NO5 and a molecular weight of 401.38 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate
PubChem CID59648090
Molecular FormulaC19H22F3NO5
Molecular Weight401.38 g/mol
Exact Mass401.15
IUPAC Namedimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate
SMILESC=CC[C@H]1N(C(=O)OC)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)OC
InChIInChI=1S/C19H22F3NO5/c1-4-6-15-18(16(24)26-2,11-5-12-23(15)17(25)27-3)28-14-9-7-13(8-10-14)19(20,21)22/h4,7-10,15H,1,5-6,11-12H2,2-3H3/t15-,18+/m1/s1
InChIKeyBOSULQSEWWNBDP-QAPCUYQASA-N
XLogP3.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate (CID 59648090) is dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate is C=CC[C@H]1N(C(=O)OC)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate?
The InChIKey is BOSULQSEWWNBDP-QAPCUYQASA-N. The full InChI is InChI=1S/C19H22F3NO5/c1-4-6-15-18(16(24)26-2,11-5-12-23(15)17(25)27-3)28-14-9-7-13(8-10-14)19(20,21)22/h4,7-10,15H,1,5-6,11-12H2,2-3H3/t15-,18+/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate?
dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate has a molecular weight of 401.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 59648090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).