(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid

C13H16FNO3 — CID 155127088

IUPAC(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid
SMILESCC1(C)C[C@H]([C@H](O)c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-13(2)7-10(15(13)12(17)18)11(16)8-4-3-5-9(14)6-8/h3-6,10-11,16H,7H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyKCMDPAWEBDGNGE-GHMZBOCLSA-N
MW253.27 g/mol
LogP2.39
Rot. Bonds2

About (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid

(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid (PubChem CID 155127088) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid
PubChem CID155127088
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid
SMILESCC1(C)C[C@H]([C@H](O)c2cccc(F)c2)N1C(=O)O
InChIInChI=1S/C13H16FNO3/c1-13(2)7-10(15(13)12(17)18)11(16)8-4-3-5-9(14)6-8/h3-6,10-11,16H,7H2,1-2H3,(H,17,18)/t10-,11-/m1/s1
InChIKeyKCMDPAWEBDGNGE-GHMZBOCLSA-N
XLogP2.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid?
The IUPAC name of (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid (CID 155127088) is (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid.
What is the SMILES notation for (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid?
The canonical SMILES for (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid is CC1(C)C[C@H]([C@H](O)c2cccc(F)c2)N1C(=O)O.
What is the InChIKey of (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid?
The InChIKey is KCMDPAWEBDGNGE-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-13(2)7-10(15(13)12(17)18)11(16)8-4-3-5-9(14)6-8/h3-6,10-11,16H,7H2,1-2H3,(H,17,18)/t10-,11-/m1/s1.
What are the key properties of (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid?
(4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(R)-(3-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylic acid is sourced from PubChem (CID 155127088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).