(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid

C9H17NO3 — CID 53487433

IUPAC(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(C(C)C)C1
InChIInChI=1S/C9H17NO3/c1-6(2)10-5-7(13-3)4-8(10)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyCXGLHRMLUPYMGT-SFYZADRCSA-N
MW187.24 g/mol
LogP0.57
Rot. Bonds3

About (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid

(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 53487433) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID53487433
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(C(C)C)C1
InChIInChI=1S/C9H17NO3/c1-6(2)10-5-7(13-3)4-8(10)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyCXGLHRMLUPYMGT-SFYZADRCSA-N
XLogP0.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid (CID 53487433) is (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid is CO[C@@H]1C[C@@H](C(=O)O)N(C(C)C)C1.
What is the InChIKey of (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is CXGLHRMLUPYMGT-SFYZADRCSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)10-5-7(13-3)4-8(10)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 187.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-methoxy-1-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53487433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).