methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate

C14H20F3N3O4 — CID 162478959

IUPACmethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1
InChIInChI=1S/C14H20F3N3O4/c1-24-13(23)10(4-7-2-3-18-11(7)21)20-12(22)9-5-8(6-19-9)14(15,16)17/h7-10,19H,2-6H2,1H3,(H,18,21)(H,20,22)/t7-,8+,9-,10-/m0/s1
InChIKeyXDADIBWNJWIWKT-JXUBOQSCSA-N
MW351.33 g/mol
LogP-0.29
Rot. Bonds5

About methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 162478959) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID162478959
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Namemethyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1
InChIInChI=1S/C14H20F3N3O4/c1-24-13(23)10(4-7-2-3-18-11(7)21)20-12(22)9-5-8(6-19-9)14(15,16)17/h7-10,19H,2-6H2,1H3,(H,18,21)(H,20,22)/t7-,8+,9-,10-/m0/s1
InChIKeyXDADIBWNJWIWKT-JXUBOQSCSA-N
XLogP-0.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 11380628
Methyl (S)-2-((1R,2S,5S)-3-((S)-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 166157170
H-D-Pyr-D-Leu-D-Pro-OMe
CID 44377252
[(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl]methyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 177376904
methyl (2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylate
CID 15227994
(2R,4R,5R)-5-(acetamidomethyl)-4-(methylcarbamoyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69872333
(2,2,2-trifluoroacetyl) (2R,4S,5R)-5-(acetamidomethyl)-4-methylpyrrolidine-2-carboxylate
CID 88029348
4-O-ethyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R,5R)-5-(acetamidomethyl)pyrrolidine-2,4-dicarboxylate
CID 88030126
(2,2,2-trifluoroacetyl) (2R,4R,5R)-5-(acetamidomethyl)-4-(dimethylcarbamoyl)pyrrolidine-2-carboxylate
CID 88030614
(2,2,2-trifluoroacetyl) (2R,4R,5R)-5-(acetamidomethyl)-4-(methylcarbamoyl)pyrrolidine-2-carboxylate
CID 88031332
methyl (2S)-2-[[(2S)-2-[(4,4-difluorocyclohexyl)methoxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883530
methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162478869

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate (CID 162478959) is methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1C[C@@H](C(F)(F)F)CN1.
What is the InChIKey of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is XDADIBWNJWIWKT-JXUBOQSCSA-N. The full InChI is InChI=1S/C14H20F3N3O4/c1-24-13(23)10(4-7-2-3-18-11(7)21)20-12(22)9-5-8(6-19-9)14(15,16)17/h7-10,19H,2-6H2,1H3,(H,18,21)(H,20,22)/t7-,8+,9-,10-/m0/s1.
What are the key properties of methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate?
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 351.33 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S,4R)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 162478959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).