(2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid

C15H25F2NO4 — CID 122044770

IUPAC(2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid
SMILESCCCC[C@H](NC1CCC(C(F)(F)C(=O)OCC)C1)C(=O)O
InChIInChI=1S/C15H25F2NO4/c1-3-5-6-12(13(19)20)18-11-8-7-10(9-11)15(16,17)14(21)22-4-2/h10-12,18H,3-9H2,1-2H3,(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyGAJAXLPHPVCGRS-MCIGGMRASA-N
MW321.36 g/mol
LogP2.59
Rot. Bonds9

About (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid

(2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid (PubChem CID 122044770) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid
PubChem CID122044770
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name(2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid
SMILESCCCC[C@H](NC1CCC(C(F)(F)C(=O)OCC)C1)C(=O)O
InChIInChI=1S/C15H25F2NO4/c1-3-5-6-12(13(19)20)18-11-8-7-10(9-11)15(16,17)14(21)22-4-2/h10-12,18H,3-9H2,1-2H3,(H,19,20)/t10?,11?,12-/m0/s1
InChIKeyGAJAXLPHPVCGRS-MCIGGMRASA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid (CID 122044770) is (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid is CCCC[C@H](NC1CCC(C(F)(F)C(=O)OCC)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid?
The InChIKey is GAJAXLPHPVCGRS-MCIGGMRASA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-3-5-6-12(13(19)20)18-11-8-7-10(9-11)15(16,17)14(21)22-4-2/h10-12,18H,3-9H2,1-2H3,(H,19,20)/t10?,11?,12-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid?
(2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid has a molecular weight of 321.36 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-ethoxy-1,1-difluoro-2-oxoethyl)cyclopentyl]amino]hexanoic acid is sourced from PubChem (CID 122044770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).