(2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid

C8H13NO4 — CID 130875085

IUPAC(2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid
SMILESCC1C[C@@H](C(=O)O)N[C@@H]1CC(=O)O
InChIInChI=1S/C8H13NO4/c1-4-2-6(8(12)13)9-5(4)3-7(10)11/h4-6,9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4?,5-,6+/m1/s1
InChIKeySHBNRQHXNWDOPL-UVCATTPVSA-N
MW187.19 g/mol
LogP-0.09
Rot. Bonds3

About (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid

(2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid (PubChem CID 130875085) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid
PubChem CID130875085
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid
SMILESCC1C[C@@H](C(=O)O)N[C@@H]1CC(=O)O
InChIInChI=1S/C8H13NO4/c1-4-2-6(8(12)13)9-5(4)3-7(10)11/h4-6,9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4?,5-,6+/m1/s1
InChIKeySHBNRQHXNWDOPL-UVCATTPVSA-N
XLogP-0.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid (CID 130875085) is (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid is CC1C[C@@H](C(=O)O)N[C@@H]1CC(=O)O.
What is the InChIKey of (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid?
The InChIKey is SHBNRQHXNWDOPL-UVCATTPVSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-2-6(8(12)13)9-5(4)3-7(10)11/h4-6,9H,2-3H2,1H3,(H,10,11)(H,12,13)/t4?,5-,6+/m1/s1.
What are the key properties of (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid?
(2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(carboxymethyl)-4-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130875085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).