methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C13H11ClF3N3O3 — CID 2217067

IUPACmethyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESC=C1NC(=O)[C@](Nc2ccc(Cl)cn2)(C(F)(F)F)[C@@H]1C(=O)OC
InChIInChI=1S/C13H11ClF3N3O3/c1-6-9(10(21)23-2)12(11(22)19-6,13(15,16)17)20-8-4-3-7(14)5-18-8/h3-5,9H,1H2,2H3,(H,18,20)(H,19,22)/t9-,12-/m0/s1
InChIKeyOYPHZGGRNISZRG-CABZTGNLSA-N
MW349.70 g/mol
LogP1.88
Rot. Bonds3

About methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 2217067) has the molecular formula C13H11ClF3N3O3 and a molecular weight of 349.70 g/mol. Its IUPAC name is methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID2217067
Molecular FormulaC13H11ClF3N3O3
Molecular Weight349.70 g/mol
Exact Mass349.04
IUPAC Namemethyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESC=C1NC(=O)[C@](Nc2ccc(Cl)cn2)(C(F)(F)F)[C@@H]1C(=O)OC
InChIInChI=1S/C13H11ClF3N3O3/c1-6-9(10(21)23-2)12(11(22)19-6,13(15,16)17)20-8-4-3-7(14)5-18-8/h3-5,9H,1H2,2H3,(H,18,20)(H,19,22)/t9-,12-/m0/s1
InChIKeyOYPHZGGRNISZRG-CABZTGNLSA-N
XLogP1.88
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.70
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5-chloropyridin-2-yl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carbonitrile
CID 3598826
methyl 4-[(5-chloro-2-pyridinyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2962151
Methyl 2-acetamido-2-[(5-chloropyridin-2-yl)amino]-3,3,3-trifluoropropanoate
CID 540589
methyl 2-methyl-5-oxo-4-(pyridin-2-ylamino)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 3971018
Methyl 2-[(5-chloropyridin-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 4143898
(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 58748270
(3R,4R)-1-[(5-chloro-pyridin-2-ylcarbamoyl)-methyl]-4-[2-fluoro-4-(2-oxo-2H-pyridin-1-yl)-phenylcarba-moyl]-pyrrolidine-3-carboxylic acid ethyl ester
CID 58748285
Ethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 69106521
ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-1-pyridinyl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylate
CID 70320008
(3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[[2-fluoro-4-(2-oxo-3,4-dihydropyridin-1-yl)cyclohexa-1,5-dien-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 70322677
ethyl (3R,4R)-1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-[fluoro-[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]pyrrolidine-3-carboxylate
CID 87529085
Methyl 4-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-4-oxobutanoate
CID 89444407

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 2217067) is methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate is C=C1NC(=O)[C@](Nc2ccc(Cl)cn2)(C(F)(F)F)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is OYPHZGGRNISZRG-CABZTGNLSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3/c1-6-9(10(21)23-2)12(11(22)19-6,13(15,16)17)20-8-4-3-7(14)5-18-8/h3-5,9H,1H2,2H3,(H,18,20)(H,19,22)/t9-,12-/m0/s1.
What are the key properties of methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 349.70 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[(5-chloro-2-pyridinyl)amino]-2-methylidene-5-oxo-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 2217067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).