(2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H22N2O5 — CID 79386472

IUPAC(2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(CC(C)(C)O)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-13(7-12(2,3)19)11(18)14-6-8(15)5-9(14)10(16)17/h8-9,15,19H,4-7H2,1-3H3,(H,16,17)/t8?,9-/m0/s1
InChIKeyKFPQHMFLKCFBLN-GKAPJAKFSA-N
MW274.32 g/mol
LogP-0.28
Rot. Bonds4

About (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79386472) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79386472
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name(2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCN(CC(C)(C)O)C(=O)N1CC(O)C[C@H]1C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-13(7-12(2,3)19)11(18)14-6-8(15)5-9(14)10(16)17/h8-9,15,19H,4-7H2,1-3H3,(H,16,17)/t8?,9-/m0/s1
InChIKeyKFPQHMFLKCFBLN-GKAPJAKFSA-N
XLogP-0.28
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[ethyl(3-hydroxypropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 113468851
(2R,4R)-1-[2-cyanopropyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999882
(2S)-1-[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 54998325
4-hydroxy-1-[methyl(2-methylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63960076
1-[cyclopentyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61209949
(2S,4R)-1-(dimethylcarbamoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841662
1-[ethyl(oxolan-2-ylmethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61439519
(2S,4R)-1-[cyclohexyl(ethyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841659
(2R,4R)-4-hydroxy-1-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107481998
(2R,4R)-1-[butan-2-yl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999436
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 30079769
(2S,4R)-4-hydroxy-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63843566

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 79386472) is (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CCN(CC(C)(C)O)C(=O)N1CC(O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KFPQHMFLKCFBLN-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-13(7-12(2,3)19)11(18)14-6-8(15)5-9(14)10(16)17/h8-9,15,19H,4-7H2,1-3H3,(H,16,17)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79386472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).