(7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid

C14H20F2N2O4 — CID 88963371

IUPAC(7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid
SMILESCC(C)[C@H](NC=O)C(=O)N1CC2(C[C@H]1C(=O)O)CC(F)(F)C2
InChIInChI=1S/C14H20F2N2O4/c1-8(2)10(17-7-19)11(20)18-6-13(3-9(18)12(21)22)4-14(15,16)5-13/h7-10H,3-6H2,1-2H3,(H,17,19)(H,21,22)/t9-,10-/m0/s1
InChIKeyJEMKJCQXMRNJND-UWVGGRQHSA-N
MW318.32 g/mol
LogP0.86
Rot. Bonds5

About (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid

(7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid (PubChem CID 88963371) has the molecular formula C14H20F2N2O4 and a molecular weight of 318.32 g/mol. Its IUPAC name is (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid.

Molecular Properties

Compound Name(7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid
PubChem CID88963371
Molecular FormulaC14H20F2N2O4
Molecular Weight318.32 g/mol
Exact Mass318.14
IUPAC Name(7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid
SMILESCC(C)[C@H](NC=O)C(=O)N1CC2(C[C@H]1C(=O)O)CC(F)(F)C2
InChIInChI=1S/C14H20F2N2O4/c1-8(2)10(17-7-19)11(20)18-6-13(3-9(18)12(21)22)4-14(15,16)5-13/h7-10H,3-6H2,1-2H3,(H,17,19)(H,21,22)/t9-,10-/m0/s1
InChIKeyJEMKJCQXMRNJND-UWVGGRQHSA-N
XLogP0.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
The IUPAC name of (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid (CID 88963371) is (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid.
What is the SMILES notation for (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
The canonical SMILES for (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid is CC(C)[C@H](NC=O)C(=O)N1CC2(C[C@H]1C(=O)O)CC(F)(F)C2.
What is the InChIKey of (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
The InChIKey is JEMKJCQXMRNJND-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20F2N2O4/c1-8(2)10(17-7-19)11(20)18-6-13(3-9(18)12(21)22)4-14(15,16)5-13/h7-10H,3-6H2,1-2H3,(H,17,19)(H,21,22)/t9-,10-/m0/s1.
What are the key properties of (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid?
(7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid has a molecular weight of 318.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid is sourced from PubChem (CID 88963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).