(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride

C12H14ClNO5 — CID 90480101

IUPAC(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO5.ClH/c14-11(15)7-1-3-8(4-2-7)18-9-5-10(12(16)17)13-6-9;/h1-4,9-10,13H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10+;/m1./s1
InChIKeyUXEGYVXMUKZQFZ-UXQCFNEQSA-N
MW287.70 g/mol
LogP1.00
Rot. Bonds4

About (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 90480101) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID90480101
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C12H13NO5.ClH/c14-11(15)7-1-3-8(4-2-7)18-9-5-10(12(16)17)13-6-9;/h1-4,9-10,13H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10+;/m1./s1
InChIKeyUXEGYVXMUKZQFZ-UXQCFNEQSA-N
XLogP1.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride (CID 90480101) is (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc(O[C@H]2CN[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is UXEGYVXMUKZQFZ-UXQCFNEQSA-N. The full InChI is InChI=1S/C12H13NO5.ClH/c14-11(15)7-1-3-8(4-2-7)18-9-5-10(12(16)17)13-6-9;/h1-4,9-10,13H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10+;/m1./s1.
What are the key properties of (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 287.70 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 90480101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).