(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid

C10H18F2IN2O2- — CID 163669397

IUPAC(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid
SMILESCN[I-][C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H18F2IN2O2/c1-14-13-8(9(16)17)3-6-15-5-2-4-10(11,12)7-15/h8,14H,2-7H2,1H3,(H,16,17)/q-1/t8-/m0/s1
InChIKeyWCLVFGABYRTVFH-QMMMGPOBSA-N
MW363.17 g/mol
LogP-2.22
Rot. Bonds6

About (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid

(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid (PubChem CID 163669397) has the molecular formula C10H18F2IN2O2- and a molecular weight of 363.17 g/mol. Its IUPAC name is (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid.

Molecular Properties

Compound Name(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid
PubChem CID163669397
Molecular FormulaC10H18F2IN2O2-
Molecular Weight363.17 g/mol
Exact Mass363.04
IUPAC Name(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid
SMILESCN[I-][C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H18F2IN2O2/c1-14-13-8(9(16)17)3-6-15-5-2-4-10(11,12)7-15/h8,14H,2-7H2,1H3,(H,16,17)/q-1/t8-/m0/s1
InChIKeyWCLVFGABYRTVFH-QMMMGPOBSA-N
XLogP-2.22
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 5-2.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid?
The IUPAC name of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid (CID 163669397) is (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid.
What is the SMILES notation for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid?
The canonical SMILES for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid is CN[I-][C@@H](CCN1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid?
The InChIKey is WCLVFGABYRTVFH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F2IN2O2/c1-14-13-8(9(16)17)3-6-15-5-2-4-10(11,12)7-15/h8,14H,2-7H2,1H3,(H,16,17)/q-1/t8-/m0/s1.
What are the key properties of (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid?
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid has a molecular weight of 363.17 g/mol, XLogP of -2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid is sourced from PubChem (CID 163669397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).