tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C16H19F3N2O2 — CID 145453094

IUPACtert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@@H](c2cccnc2)[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2/c1-10-9-21(14(22)23-15(2,3)4)13(12(10)16(17,18)19)11-6-5-7-20-8-11/h5-8,12-13H,1,9H2,2-4H3/t12-,13-/m0/s1
InChIKeyICEVQIVXXAJNIJ-STQMWFEESA-N
MW328.33 g/mol
LogP4.11
Rot. Bonds1

About tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453094) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453094
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Nametert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@@H](c2cccnc2)[C@H]1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2/c1-10-9-21(14(22)23-15(2,3)4)13(12(10)16(17,18)19)11-6-5-7-20-8-11/h5-8,12-13H,1,9H2,2-4H3/t12-,13-/m0/s1
InChIKeyICEVQIVXXAJNIJ-STQMWFEESA-N
XLogP4.11
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl N-methyl-N-[(3-pyridin-4-ylphenyl)methyl]carbamate
CID 71656525
N-Acetylnornicotine
CID 165384
Dzbpbwwcikamer-ongxeeelsa-
CID 13914106
3-[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]pyridine
CID 12960093
3-[(2S)-1,3-dimethylpyrrolidin-2-yl]pyridine
CID 13292847
3-[(2S)-3-(fluoromethyl)-1-methylpyrrolidin-2-yl]pyridine
CID 44345033
3-[(2S)-1,3,4-trimethylpyrrolidin-2-yl]pyridine
CID 44345089
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(dipyridin-3-ylmethyl)piperazine-1-carboxylate
CID 71656799
Nornicotine, N-formyl
CID 528369
3-[(2S,5S)-5-butyl-1-methylpyrrolidin-2-yl]pyridine
CID 13914112
3-[(2S,4S)-4-ethyl-1-methylpyrrolidin-2-yl]pyridine
CID 44344781
3-[(2S,4S)-4-(fluoromethyl)-1-methylpyrrolidin-2-yl]pyridine
CID 44344863

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453094) is tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OC(C)(C)C)[C@@H](c2cccnc2)[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is ICEVQIVXXAJNIJ-STQMWFEESA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-10-9-21(14(22)23-15(2,3)4)13(12(10)16(17,18)19)11-6-5-7-20-8-11/h5-8,12-13H,1,9H2,2-4H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-4-methylidene-2-pyridin-3-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).