2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid

C13H16N2O4 — CID 55243430

IUPAC2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C13H16N2O4/c16-12(17)8-19-10-4-1-3-9(7-10)15-13(18)11-5-2-6-14-11/h1,3-4,7,11,14H,2,5-6,8H2,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyIBWJVKAAOYQWDC-NSHDSACASA-N
MW264.28 g/mol
LogP0.84
Rot. Bonds5

About 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid

2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid (PubChem CID 55243430) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
PubChem CID55243430
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C13H16N2O4/c16-12(17)8-19-10-4-1-3-9(7-10)15-13(18)11-5-2-6-14-11/h1,3-4,7,11,14H,2,5-6,8H2,(H,15,18)(H,16,17)/t11-/m0/s1
InChIKeyIBWJVKAAOYQWDC-NSHDSACASA-N
XLogP0.84
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(pyrrolidine-2-carbonylamino)phenoxy]acetic acid
CID 55243432
(2S)-N-(3-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 61179058
2-[4-[[(2R)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104901157
(2R)-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]piperidine-2-carboxamide
CID 103809015
N-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]piperidine-2-carboxamide;hydrochloride
CID 119284224
2-[4-[[(2R)-piperidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104913965
N-[3-(2-fluoroethoxy)phenyl]piperidine-2-carboxamide
CID 119337980
N-(3-propan-2-yloxyphenyl)pyrrolidine-2-carboxamide
CID 82044662
N-[3-(2-methylpropoxy)phenyl]piperidine-2-carboxamide
CID 60927108
N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119872092
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646
2-[2-[[(2R)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104901156

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid (CID 55243430) is 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid is O=C(O)COc1cccc(NC(=O)[C@@H]2CCCN2)c1.
What is the InChIKey of 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
The InChIKey is IBWJVKAAOYQWDC-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(17)8-19-10-4-1-3-9(7-10)15-13(18)11-5-2-6-14-11/h1,3-4,7,11,14H,2,5-6,8H2,(H,15,18)(H,16,17)/t11-/m0/s1.
What are the key properties of 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid?
2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid has a molecular weight of 264.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 55243430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).