(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid

C10H17FN2O3 — CID 67000428

IUPAC(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(N)=O)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C10H17FN2O3/c1-9(2,3)10(7(12)14)4-6(11)5-13(10)8(15)16/h6H,4-5H2,1-3H3,(H2,12,14)(H,15,16)/t6-,10+/m0/s1
InChIKeyRUWRRCREXUVXHG-QUBYGPBYSA-N
MW232.25 g/mol
LogP0.98
Rot. Bonds1

About (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 67000428) has the molecular formula C10H17FN2O3 and a molecular weight of 232.25 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID67000428
Molecular FormulaC10H17FN2O3
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(N)=O)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C10H17FN2O3/c1-9(2,3)10(7(12)14)4-6(11)5-13(10)8(15)16/h6H,4-5H2,1-3H3,(H2,12,14)(H,15,16)/t6-,10+/m0/s1
InChIKeyRUWRRCREXUVXHG-QUBYGPBYSA-N
XLogP0.98
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-2-tert-butyl-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 87395349
(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118341744
(2S,4S)-2-tert-butyl-2-(dimethylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 67430111
(4S)-4-fluoro-2-(2-oxoethyl)pyrrolidine-1,2-dicarboxylic acid
CID 91287750
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-fluoropyrrolidine-1,2-dicarboxylic acid
CID 174165287
(2S)-2-tert-butyl-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylic acid
CID 173091920
(2S,4R)-2-tert-butyl-4-hydroxy-2-methylpyrrolidine-1-carboxylic acid
CID 171774635
(2R,4R)-2-tert-butyl-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 69059096
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
2-but-3-enyl-4-fluoropyrrolidine-1,2-dicarboxylic acid
CID 175894497
1-tert-butyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 70203947
(2S,4R)-2-tert-butyl-2-(dimethylcarbamoyl)-4-prop-2-enoxypyrrolidine-1-carboxylic acid
CID 67431243

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid (CID 67000428) is (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(N)=O)C[C@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is RUWRRCREXUVXHG-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H17FN2O3/c1-9(2,3)10(7(12)14)4-6(11)5-13(10)8(15)16/h6H,4-5H2,1-3H3,(H2,12,14)(H,15,16)/t6-,10+/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 232.25 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-2-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).