(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C10H16F2N2O5 — CID 107481789

IUPAC(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C10H16F2N2O5/c11-8(12)5-13(1-2-15)10(19)14-4-6(16)3-7(14)9(17)18/h6-8,15-16H,1-5H2,(H,17,18)/t6-,7-/m0/s1
InChIKeyAJJSJIDGGJMRFN-BQBZGAKWSA-N
MW282.24 g/mol
LogP-0.81
Rot. Bonds5

About (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 107481789) has the molecular formula C10H16F2N2O5 and a molecular weight of 282.24 g/mol. Its IUPAC name is (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID107481789
Molecular FormulaC10H16F2N2O5
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Name(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)N(CCO)CC(F)F
InChIInChI=1S/C10H16F2N2O5/c11-8(12)5-13(1-2-15)10(19)14-4-6(16)3-7(14)9(17)18/h6-8,15-16H,1-5H2,(H,17,18)/t6-,7-/m0/s1
InChIKeyAJJSJIDGGJMRFN-BQBZGAKWSA-N
XLogP-0.81
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107481618
(2R,4R)-4-hydroxy-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107481998
(2S)-1-[2,2-difluoroethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104871074
1-[ethyl(3-hydroxypropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 113468851
(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208
(2S)-4-hydroxy-1-[1-hydroxypropan-2-yl(methyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104552967
(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999882
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
(2R,4R)-1-[butan-2-yl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999436
(2S,4R)-4-hydroxy-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63843566
(2S,4S)-4-hydroxy-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713742
(2S)-4-hydroxy-1-[methyl(pentan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61202534

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 107481789) is (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)N(CCO)CC(F)F.
What is the InChIKey of (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is AJJSJIDGGJMRFN-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16F2N2O5/c11-8(12)5-13(1-2-15)10(19)14-4-6(16)3-7(14)9(17)18/h6-8,15-16H,1-5H2,(H,17,18)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 282.24 g/mol, XLogP of -0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107481789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).