(2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid

C15H26FNO3S — CID 58692035

IUPAC(2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(C1)CC(NC[C@@H](F)CS(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H26FNO3S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)/t11?,12-,13?,14?,15?/m1/s1
InChIKeyMAMUEZGZDFXISE-HLTWPCROSA-N
MW319.44 g/mol
LogP2.55
Rot. Bonds5

About (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid

(2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid (PubChem CID 58692035) has the molecular formula C15H26FNO3S and a molecular weight of 319.44 g/mol. Its IUPAC name is (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
PubChem CID58692035
Molecular FormulaC15H26FNO3S
Molecular Weight319.44 g/mol
Exact Mass319.16
IUPAC Name(2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid
SMILESCC12CC3CC(C)(C1)CC(NC[C@@H](F)CS(=O)(=O)O)(C3)C2
InChIInChI=1S/C15H26FNO3S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)/t11?,12-,13?,14?,15?/m1/s1
InChIKeyMAMUEZGZDFXISE-HLTWPCROSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid with MolForge

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Related Compounds

Ethanethiol, 2-(1-adamantyl)amino-, hydrogen sulfate (ester)
CID 64311
Thiosulfuric acid, S-(2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylmethyl)amino)ethyl) ester
CID 64434
(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 11565532
3-(2-Adamantylamino)-2,2-difluoropropane-1-sulfonic acid
CID 11602011
4-Amino-1-(3-fluoro-1-adamantyl)butane-2-sulfonic acid
CID 11976125
3-Amino-4-(3-fluoro-1-adamantyl)butane-1-sulfonic acid
CID 11976183
(2R)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid
CID 58691840
(2S)-3-(1-adamantylamino)-2-fluoropropane-1-sulfinic acid
CID 58691854
(2S)-3-(2-adamantylamino)-2-fluoropropane-1-sulfinic acid
CID 58691858
3-(1-Adamantylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691885
3-(1-Adamantylamino)-2-fluoropropane-1-sulfonic acid
CID 58691902
3-[(3,5-Dimethyl-1-adamantyl)amino]-2,2-difluoropropane-1-sulfonic acid
CID 58691906

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid (CID 58692035) is (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid is CC12CC3CC(C)(C1)CC(NC[C@@H](F)CS(=O)(=O)O)(C3)C2.
What is the InChIKey of (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
The InChIKey is MAMUEZGZDFXISE-HLTWPCROSA-N. The full InChI is InChI=1S/C15H26FNO3S/c1-13-3-11-4-14(2,8-13)10-15(5-11,9-13)17-6-12(16)7-21(18,19)20/h11-12,17H,3-10H2,1-2H3,(H,18,19,20)/t11?,12-,13?,14?,15?/m1/s1.
What are the key properties of (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid?
(2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid has a molecular weight of 319.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(3,5-dimethyl-1-adamantyl)amino]-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58692035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).