(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C11H19NO4 — CID 24867492

IUPAC(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](C)C1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C11H19NO4/c1-3-6(2)8-5-12-10(11(15)16)7(8)4-9(13)14/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8?,10+/m1/s1
InChIKeyYRASDMUWFUDPGT-ABFRNEGJSA-N
MW229.28 g/mol
LogP0.80
Rot. Bonds5

About (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 24867492) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID24867492
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@H](C)C1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C11H19NO4/c1-3-6(2)8-5-12-10(11(15)16)7(8)4-9(13)14/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8?,10+/m1/s1
InChIKeyYRASDMUWFUDPGT-ABFRNEGJSA-N
XLogP0.80
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 24867492) is (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is CC[C@@H](C)C1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YRASDMUWFUDPGT-ABFRNEGJSA-N. The full InChI is InChI=1S/C11H19NO4/c1-3-6(2)8-5-12-10(11(15)16)7(8)4-9(13)14/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-,7+,8?,10+/m1/s1.
What are the key properties of (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(2R)-butan-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24867492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).