(2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid

C22H35FN2O6 — CID 130192455

IUPAC(2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)N1C[C@@H](F)[C@H](CCC(C)(C)C(=O)N2CCC[C@H]2CC(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C22H35FN2O6/c1-21(2,3)19(30)25-12-15(23)14(17(25)18(28)29)8-9-22(4,5)20(31)24-10-6-7-13(24)11-16(26)27/h13-15,17H,6-12H2,1-5H3,(H,26,27)(H,28,29)/t13-,14-,15+,17-/m0/s1
InChIKeyIDZBLFUJWORZHJ-MPTYRVRUSA-N
MW442.53 g/mol
LogP2.55
Rot. Bonds7

About (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid

(2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 130192455) has the molecular formula C22H35FN2O6 and a molecular weight of 442.53 g/mol. Its IUPAC name is (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID130192455
Molecular FormulaC22H35FN2O6
Molecular Weight442.53 g/mol
Exact Mass442.25
IUPAC Name(2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C(=O)N1C[C@@H](F)[C@H](CCC(C)(C)C(=O)N2CCC[C@H]2CC(=O)O)[C@H]1C(=O)O
InChIInChI=1S/C22H35FN2O6/c1-21(2,3)19(30)25-12-15(23)14(17(25)18(28)29)8-9-22(4,5)20(31)24-10-6-7-13(24)11-16(26)27/h13-15,17H,6-12H2,1-5H3,(H,26,27)(H,28,29)/t13-,14-,15+,17-/m0/s1
InChIKeyIDZBLFUJWORZHJ-MPTYRVRUSA-N
XLogP2.55
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]acetic acid
CID 61372651
(2S,4R)-1-(2,2-dimethylpropanoyl)-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 130184639
1-[2-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755069
2-[1-(2-methyl-2-piperidin-3-ylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 83200263
2,2-dimethyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79540481
2-[1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]acetic acid
CID 103929702
2-[1-(2-cyclopropylpropan-2-ylcarbamoyl)pyrrolidin-2-yl]acetic acid
CID 114111582
1-(2,2-dimethylbutanoyl)-3-methylpiperidine-2-carboxylic acid
CID 107069694
2-[1-(tert-butylcarbamoyl)piperidin-2-yl]acetic acid
CID 61010694
(2S)-1-(3-amino-2,2-dimethylpropanoyl)pyrrolidine-2-carboxylic acid
CID 115426587
2-[1-(4-acetylpiperazine-1-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61370184
methyl 2-[1-(3-amino-2,2-dimethylpropanoyl)piperidin-2-yl]acetate
CID 115426493

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid (CID 130192455) is (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid is CC(C)(C)C(=O)N1C[C@@H](F)[C@H](CCC(C)(C)C(=O)N2CCC[C@H]2CC(=O)O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is IDZBLFUJWORZHJ-MPTYRVRUSA-N. The full InChI is InChI=1S/C22H35FN2O6/c1-21(2,3)19(30)25-12-15(23)14(17(25)18(28)29)8-9-22(4,5)20(31)24-10-6-7-13(24)11-16(26)27/h13-15,17H,6-12H2,1-5H3,(H,26,27)(H,28,29)/t13-,14-,15+,17-/m0/s1.
What are the key properties of (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid?
(2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 442.53 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[4-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-4-oxobutyl]-1-(2,2-dimethylpropanoyl)-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130192455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).