(2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid

C7H13NO3 — CID 45115929

IUPAC(2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid
SMILESCCO[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C7H13NO3/c1-2-11-5-3-6(7(9)10)8-4-5/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyUGNGLHKEESUVLW-RITPCOANSA-N
MW159.18 g/mol
LogP-0.16
Rot. Bonds3

About (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid

(2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid (PubChem CID 45115929) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid
PubChem CID45115929
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid
SMILESCCO[C@H]1CN[C@H](C(=O)O)C1
InChIInChI=1S/C7H13NO3/c1-2-11-5-3-6(7(9)10)8-4-5/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1
InChIKeyUGNGLHKEESUVLW-RITPCOANSA-N
XLogP-0.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid (CID 45115929) is (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid is CCO[C@H]1CN[C@H](C(=O)O)C1.
What is the InChIKey of (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid?
The InChIKey is UGNGLHKEESUVLW-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-11-5-3-6(7(9)10)8-4-5/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid?
(2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid has a molecular weight of 159.18 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-ethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 45115929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).