(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid

C14H15F5N2O3 — CID 123182921

IUPAC(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESNc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2C(=O)O)c1
InChIInChI=1S/C14H15F5N2O3/c15-13(16,14(17,18)19)10-4-3-8(20)6-11(10)24-7-9-2-1-5-21(9)12(22)23/h3-4,6,9H,1-2,5,7,20H2,(H,22,23)/t9-/m0/s1
InChIKeyXIGUHQREISUXQR-VIFPVBQESA-N
MW354.28 g/mol
LogP3.44
Rot. Bonds4

About (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 123182921) has the molecular formula C14H15F5N2O3 and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
PubChem CID123182921
Molecular FormulaC14H15F5N2O3
Molecular Weight354.28 g/mol
Exact Mass354.10
IUPAC Name(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
SMILESNc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2C(=O)O)c1
InChIInChI=1S/C14H15F5N2O3/c15-13(16,14(17,18)19)10-4-3-8(20)6-11(10)24-7-9-2-1-5-21(9)12(22)23/h3-4,6,9H,1-2,5,7,20H2,(H,22,23)/t9-/m0/s1
InChIKeyXIGUHQREISUXQR-VIFPVBQESA-N
XLogP3.44
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-amino-2-methoxyphenoxy)methyl]pyrrolidine-1-carboxylic acid
CID 69082020
tert-butyl 2-[[5-amino-2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69019989
tert-butyl (2S)-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 86614206
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
(2S)-2-[(5-amino-6-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 123722121
(2S)-1-methyl-2-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine
CID 87784069
2-[[4-methyl-2-(1-phenylethenyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 22648416
tert-butyl 2-[[2-(3-aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 86588701
4-amino-2-(cyclopentylmethoxy)benzoic acid
CID 66321807
tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 87108248
3-acetamido-4-[[(2S)-1-propanoylpyrrolidin-2-yl]methoxy]benzoic acid
CID 71207242
4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylic acid
CID 69334242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid (CID 123182921) is (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid is Nc1ccc(C(F)(F)C(F)(F)F)c(OC[C@@H]2CCCN2C(=O)O)c1.
What is the InChIKey of (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is XIGUHQREISUXQR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15F5N2O3/c15-13(16,14(17,18)19)10-4-3-8(20)6-11(10)24-7-9-2-1-5-21(9)12(22)23/h3-4,6,9H,1-2,5,7,20H2,(H,22,23)/t9-/m0/s1.
What are the key properties of (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 354.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-amino-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123182921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).