methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate

C13H21F3N2O3 — CID 97225635

IUPACmethyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate
SMILESCOC(=O)[C@@H](N[C@H]1CCN(CC(F)(F)F)C1=O)C(C)(C)C
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)9(11(20)21-4)17-8-5-6-18(10(8)19)7-13(14,15)16/h8-9,17H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyYQLRZIRYVHXGKZ-DTWKUNHWSA-N
MW310.32 g/mol
LogP1.33
Rot. Bonds4

About methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate

methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate (PubChem CID 97225635) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate
PubChem CID97225635
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate
SMILESCOC(=O)[C@@H](N[C@H]1CCN(CC(F)(F)F)C1=O)C(C)(C)C
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)9(11(20)21-4)17-8-5-6-18(10(8)19)7-13(14,15)16/h8-9,17H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyYQLRZIRYVHXGKZ-DTWKUNHWSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate with MolForge

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Related Compounds

1-[(3R)-3-methoxybutyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 97212579
2-amino-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pentanamide;hydrochloride
CID 119324342
2-(2-methoxyethylamino)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 119784835
1-(2-hydroxy-4-methoxy-2-methylbutyl)-3-(propan-2-ylamino)pyrrolidin-2-one
CID 106254215
2-amino-2-(4-methylphenyl)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide;hydrochloride
CID 120668477
N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 119324335
trans-(1R,2R)-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cyclohexane-1-carboxamide
CID 129429758
3-amino-2-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-phenylpropanamide
CID 119784807
(3R)-3-[[(1S)-1-(2-fluorophenyl)propyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99820138
4-(methylamino)-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]butanamide;hydrochloride
CID 119784798
N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-thiazolidine-4-carboxamide
CID 119324325
3-cyclopentyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 128853403

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate (CID 97225635) is methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate is COC(=O)[C@@H](N[C@H]1CCN(CC(F)(F)F)C1=O)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate?
The InChIKey is YQLRZIRYVHXGKZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-12(2,3)9(11(20)21-4)17-8-5-6-18(10(8)19)7-13(14,15)16/h8-9,17H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate?
methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate has a molecular weight of 310.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]butanoate is sourced from PubChem (CID 97225635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).