3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid

C15H21F2NO4 — CID 155952381

IUPAC3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC2(C1)CC2(F)F)C1CCOCC1
InChIInChI=1S/C15H21F2NO4/c16-15(17)9-14(15)7-10(8-14)13(21)18(4-1-12(19)20)11-2-5-22-6-3-11/h10-11H,1-9H2,(H,19,20)
InChIKeyHLSIKMLBEJCJOK-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.90
Rot. Bonds5

About 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid

3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 155952381) has the molecular formula C15H21F2NO4 and a molecular weight of 317.33 g/mol. Its IUPAC name is 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID155952381
Molecular FormulaC15H21F2NO4
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Name3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC2(C1)CC2(F)F)C1CCOCC1
InChIInChI=1S/C15H21F2NO4/c16-15(17)9-14(15)7-10(8-14)13(21)18(4-1-12(19)20)11-2-5-22-6-3-11/h10-11H,1-9H2,(H,19,20)
InChIKeyHLSIKMLBEJCJOK-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 167755803
3-[(2-cyclopentylacetyl)-(oxan-4-yl)amino]propanoic acid
CID 119212280
3-[cyclopentanecarbonyl(cyclopropyl)amino]propanoic acid
CID 60845034
3-[oxan-4-yl-[(1S,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 124702918
N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)cyclobutanecarboxamide
CID 90607111
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334
3-[2,3-dihydro-1-benzofuran-3-carbonyl(oxan-4-yl)amino]propanoic acid
CID 122146328
3-[[(4-fluorophenyl)-methylcarbamoyl]-(oxan-4-yl)amino]propanoic acid
CID 154741948
3-[[(3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 129353558
3-[[(1R,2R)-2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702884
3-[[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-(oxan-4-yl)amino]propanoic acid
CID 124702926
3-[oxan-4-yl-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]amino]propanoic acid
CID 126768687

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid (CID 155952381) is 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)C1CC2(C1)CC2(F)F)C1CCOCC1.
What is the InChIKey of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is HLSIKMLBEJCJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO4/c16-15(17)9-14(15)7-10(8-14)13(21)18(4-1-12(19)20)11-2-5-22-6-3-11/h10-11H,1-9H2,(H,19,20).
What are the key properties of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid?
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 317.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 155952381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).