(3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid

C9H16NO3- — CID 45038575

IUPAC(3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid
SMILESCC1(C)C[C@H](C(=O)O)C(C)(C)N1[O-]
InChIInChI=1S/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)/q-1/t6-/m1/s1
InChIKeyYYQRDQMYBZUAMT-ZCFIWIBFSA-N
MW186.23 g/mol
LogP1.45
Rot. Bonds1

About (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid

(3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid (PubChem CID 45038575) has the molecular formula C9H16NO3- and a molecular weight of 186.23 g/mol. Its IUPAC name is (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid
PubChem CID45038575
Molecular FormulaC9H16NO3-
Molecular Weight186.23 g/mol
Exact Mass186.11
IUPAC Name(3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid
SMILESCC1(C)C[C@H](C(=O)O)C(C)(C)N1[O-]
InChIInChI=1S/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)/q-1/t6-/m1/s1
InChIKeyYYQRDQMYBZUAMT-ZCFIWIBFSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid (CID 45038575) is (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid is CC1(C)C[C@H](C(=O)O)C(C)(C)N1[O-].
What is the InChIKey of (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid?
The InChIKey is YYQRDQMYBZUAMT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)/q-1/t6-/m1/s1.
What are the key properties of (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid?
(3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid has a molecular weight of 186.23 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,5,5-tetramethyl-1-oxidopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 45038575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).