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

C10H17FN2O3 — CID 66924255

IUPAC(2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)O
InChIInChI=1S/C10H17FN2O3/c1-10(2,3)12-8(14)7-4-6(11)5-13(7)9(15)16/h6-7H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyHHQCLMZUGZASFB-BQBZGAKWSA-N
MW232.25 g/mol
LogP0.99
Rot. Bonds1

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

(2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 66924255) has the molecular formula C10H17FN2O3 and a molecular weight of 232.25 g/mol. Its IUPAC name is (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID66924255
Molecular FormulaC10H17FN2O3
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name(2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)O
InChIInChI=1S/C10H17FN2O3/c1-10(2,3)12-8(14)7-4-6(11)5-13(7)9(15)16/h6-7H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t6-,7-/m0/s1
InChIKeyHHQCLMZUGZASFB-BQBZGAKWSA-N
XLogP0.99
TPSA69.64 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 ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-aminobutyryl-L-proline isobutylamide
CID 11499834
(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
(2S,4S)-1-((S)-2-aminobutanoyl)-N-butyl-4-fluoropyrrolidine-2-carboxamide
CID 11651969
Ala-Pro-Gly
CID 11902903
(2S)-aminobutyryl-L-proline (R)-sec-butylamide
CID 11579736
alpha-methylalanyl-L-proline butylamide
CID 11658913
(2S)-aminobutyryl-L-proline (S)-sec-butylamide
CID 11715820
2-[[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid
CID 44383973
(2S)-N-tert-butyl-1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 75411472
(2S)-N-cyclopentyl-1-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 75411474

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid (CID 66924255) is (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid is CC(C)(C)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is HHQCLMZUGZASFB-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H17FN2O3/c1-10(2,3)12-8(14)7-4-6(11)5-13(7)9(15)16/h6-7H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4S)-2-(tert-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 232.25 g/mol, XLogP of 0.99, 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-butylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66924255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).