(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C18H30N2O5 — CID 85472750

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](CC(=O)N1CCCCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C18H30N2O5/c1-18(2,3)13(10-15(22)19-7-5-4-6-8-19)16(23)20-11-12(21)9-14(20)17(24)25/h12-14,21H,4-11H2,1-3H3,(H,24,25)/t12-,13-,14+/m1/s1
InChIKeyKTXRWOLIRJJESP-MCIONIFRSA-N
MW354.45 g/mol
LogP1.10
Rot. Bonds4

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 85472750) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID85472750
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](CC(=O)N1CCCCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C18H30N2O5/c1-18(2,3)13(10-15(22)19-7-5-4-6-8-19)16(23)20-11-12(21)9-14(20)17(24)25/h12-14,21H,4-11H2,1-3H3,(H,24,25)/t12-,13-,14+/m1/s1
InChIKeyKTXRWOLIRJJESP-MCIONIFRSA-N
XLogP1.10
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 85472750) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](CC(=O)N1CCCCC1)C(=O)N1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KTXRWOLIRJJESP-MCIONIFRSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-18(2,3)13(10-15(22)19-7-5-4-6-8-19)16(23)20-11-12(21)9-14(20)17(24)25/h12-14,21H,4-11H2,1-3H3,(H,24,25)/t12-,13-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 354.45 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 85472750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).