(2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one

C14H28FNO2 — CID 171587537

IUPAC(2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one
SMILESC[C@@H](COC[C@@H](F)C(=O)C(C)(C)C)NC(C)(C)C
InChIInChI=1S/C14H28FNO2/c1-10(16-14(5,6)7)8-18-9-11(15)12(17)13(2,3)4/h10-11,16H,8-9H2,1-7H3/t10-,11+/m0/s1
InChIKeyONHCJCWOFUCSGX-WDEREUQCSA-N
MW261.38 g/mol
LogP2.73
Rot. Bonds6

About (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one

(2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one (PubChem CID 171587537) has the molecular formula C14H28FNO2 and a molecular weight of 261.38 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one
PubChem CID171587537
Molecular FormulaC14H28FNO2
Molecular Weight261.38 g/mol
Exact Mass261.21
IUPAC Name(2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one
SMILESC[C@@H](COC[C@@H](F)C(=O)C(C)(C)C)NC(C)(C)C
InChIInChI=1S/C14H28FNO2/c1-10(16-14(5,6)7)8-18-9-11(15)12(17)13(2,3)4/h10-11,16H,8-9H2,1-7H3/t10-,11+/m0/s1
InChIKeyONHCJCWOFUCSGX-WDEREUQCSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one?
The IUPAC name of (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one (CID 171587537) is (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one.
What is the SMILES notation for (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one?
The canonical SMILES for (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one is C[C@@H](COC[C@@H](F)C(=O)C(C)(C)C)NC(C)(C)C.
What is the InChIKey of (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one?
The InChIKey is ONHCJCWOFUCSGX-WDEREUQCSA-N. The full InChI is InChI=1S/C14H28FNO2/c1-10(16-14(5,6)7)8-18-9-11(15)12(17)13(2,3)4/h10-11,16H,8-9H2,1-7H3/t10-,11+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one?
(2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one has a molecular weight of 261.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one is sourced from PubChem (CID 171587537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).