[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium

C10H19F2IN2O2 — CID 163669396

IUPAC[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium
SMILESC[NH2+][I-][C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H19F2IN2O2/c1-14-13-8(9(16)17)3-6-15-5-2-4-10(11,12)7-15/h8H,2-7,14H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyRNBPNFOCZQYBNM-QMMMGPOBSA-N
MW364.17 g/mol
LogP-3.24
Rot. Bonds6

About [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium

[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium (PubChem CID 163669396) has the molecular formula C10H19F2IN2O2 and a molecular weight of 364.17 g/mol. Its IUPAC name is [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium
PubChem CID163669396
Molecular FormulaC10H19F2IN2O2
Molecular Weight364.17 g/mol
Exact Mass364.05
IUPAC Name[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium
SMILESC[NH2+][I-][C@@H](CCN1CCCC(F)(F)C1)C(=O)O
InChIInChI=1S/C10H19F2IN2O2/c1-14-13-8(9(16)17)3-6-15-5-2-4-10(11,12)7-15/h8H,2-7,14H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyRNBPNFOCZQYBNM-QMMMGPOBSA-N
XLogP-3.24
TPSA57.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

(2S)-4-(3,3-difluoropiperidin-1-yl)-2-(methylaminoiodanuidyl)butanoic acid
CID 163669397
4-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]amino]butanoic acid
CID 60782801

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium?
The IUPAC name of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium (CID 163669396) is [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium.
What is the SMILES notation for [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium?
The canonical SMILES for [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium is C[NH2+][I-][C@@H](CCN1CCCC(F)(F)C1)C(=O)O.
What is the InChIKey of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium?
The InChIKey is RNBPNFOCZQYBNM-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19F2IN2O2/c1-14-13-8(9(16)17)3-6-15-5-2-4-10(11,12)7-15/h8H,2-7,14H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium?
[(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium has a molecular weight of 364.17 g/mol, XLogP of -3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-carboxy-3-(3,3-difluoropiperidin-1-yl)propyl]iodanuidyl-methylazanium is sourced from PubChem (CID 163669396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).