2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid

C13H17F3N2O4 — CID 129466521

IUPAC2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CCC1
InChIInChI=1S/C13H17F3N2O4/c14-13(15,16)7-18-6-8(4-9(18)19)11(22)17-12(2-1-3-12)5-10(20)21/h8H,1-7H2,(H,17,22)(H,20,21)/t8-/m1/s1
InChIKeyMIDZRUBXIUSNLL-MRVPVSSYSA-N
MW322.28 g/mol
LogP0.91
Rot. Bonds5

About 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid

2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid (PubChem CID 129466521) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
PubChem CID129466521
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CCC1
InChIInChI=1S/C13H17F3N2O4/c14-13(15,16)7-18-6-8(4-9(18)19)11(22)17-12(2-1-3-12)5-10(20)21/h8H,1-7H2,(H,17,22)(H,20,21)/t8-/m1/s1
InChIKeyMIDZRUBXIUSNLL-MRVPVSSYSA-N
XLogP0.91
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid with MolForge

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Related Compounds

2-[1-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]cyclobutyl]acetic acid
CID 79848389
5-oxo-N-(1-phenylcyclohexyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 86948605
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
N-[(1-cyclopropylcyclobutyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 71844671
4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
CID 43170784
4-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148865
4-[[(3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 125148866
(3R)-3-methyl-3-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 124685172
2-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid
CID 119217840
2-[1-(cyclopentanecarbonylamino)cyclobutyl]acetic acid
CID 79849092
(2R)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]pentanoic acid
CID 107562754
(3R)-N-[[(1R,2S)-2-hydroxy-1-methylcyclohexyl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 96526799

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid (CID 129466521) is 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)CCC1.
What is the InChIKey of 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
The InChIKey is MIDZRUBXIUSNLL-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c14-13(15,16)7-18-6-8(4-9(18)19)11(22)17-12(2-1-3-12)5-10(20)21/h8H,1-7H2,(H,17,22)(H,20,21)/t8-/m1/s1.
What are the key properties of 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid?
2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid has a molecular weight of 322.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 129466521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).