(2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid

C16H26F2N2O3 — CID 66661172

IUPAC(2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C16H26F2N2O3/c1-15(17,18)11-12(13(21)22)19-14(23)20-9-7-16(8-10-20)5-3-2-4-6-16/h12H,2-11H2,1H3,(H,19,23)(H,21,22)/t12-/m0/s1
InChIKeyMCZMKQNJXXICMU-LBPRGKRZSA-N
MW332.39 g/mol
LogP3.24
Rot. Bonds4

About (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid

(2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid (PubChem CID 66661172) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid
PubChem CID66661172
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Name(2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid
SMILESCC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)O
InChIInChI=1S/C16H26F2N2O3/c1-15(17,18)11-12(13(21)22)19-14(23)20-9-7-16(8-10-20)5-3-2-4-6-16/h12H,2-11H2,1H3,(H,19,23)(H,21,22)/t12-/m0/s1
InChIKeyMCZMKQNJXXICMU-LBPRGKRZSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid?
The IUPAC name of (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid (CID 66661172) is (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid.
What is the SMILES notation for (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid?
The canonical SMILES for (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid is CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCCC2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid?
The InChIKey is MCZMKQNJXXICMU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26F2N2O3/c1-15(17,18)11-12(13(21)22)19-14(23)20-9-7-16(8-10-20)5-3-2-4-6-16/h12H,2-11H2,1H3,(H,19,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid?
(2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid has a molecular weight of 332.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-azaspiro[5.5]undecane-3-carbonylamino)-4,4-difluoropentanoic acid is sourced from PubChem (CID 66661172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).