3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

C15H21F2NO4 — CID 167755803

IUPAC3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C1CC2(C1)CC2(F)F
InChIInChI=1S/C15H21F2NO4/c16-15(17)9-14(15)6-10(7-14)13(21)18(4-3-12(19)20)8-11-2-1-5-22-11/h10-11H,1-9H2,(H,19,20)
InChIKeyQDVKCJFGKCWQTB-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.90
Rot. Bonds6

About 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 167755803) 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)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID167755803
Molecular FormulaC15H21F2NO4
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Name3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESO=C(O)CCN(CC1CCCO1)C(=O)C1CC2(C1)CC2(F)F
InChIInChI=1S/C15H21F2NO4/c16-15(17)9-14(15)6-10(7-14)13(21)18(4-3-12(19)20)8-11-2-1-5-22-11/h10-11H,1-9H2,(H,19,20)
InChIKeyQDVKCJFGKCWQTB-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
3-[cyclohex-3-ene-1-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209691
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 155952381
N-(3-amino-3-sulfanylidenepropyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
CID 82103957
3-[3,4-dihydro-2H-chromene-4-carbonyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209810
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154380
3-[[(2S)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154378
3-[[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-carbonyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154377
3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328502
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 167755803) is 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is O=C(O)CCN(CC1CCCO1)C(=O)C1CC2(C1)CC2(F)F.
What is the InChIKey of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is QDVKCJFGKCWQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO4/c16-15(17)9-14(15)6-10(7-14)13(21)18(4-3-12(19)20)8-11-2-1-5-22-11/h10-11H,1-9H2,(H,19,20).
What are the key properties of 3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 317.33 g/mol, XLogP of 1.90, 6 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)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 167755803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).