(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C13H22FNO3 — CID 143486936

IUPAC(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](CC2(F)CCCCC2)N1C(=O)O
InChIInChI=1S/C13H22FNO3/c1-12(2)15(11(16)17)10(9-18-12)8-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyMEFYRNZNJBVERS-JTQLQIEISA-N
MW259.32 g/mol
LogP3.16
Rot. Bonds2

About (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 143486936) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID143486936
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Name(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](CC2(F)CCCCC2)N1C(=O)O
InChIInChI=1S/C13H22FNO3/c1-12(2)15(11(16)17)10(9-18-12)8-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyMEFYRNZNJBVERS-JTQLQIEISA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[Cyclohexyl(difluoro)methyl]-3-methyl-1,3-oxazolidin-2-one
CID 101432698
tert-butyl (4S)-4-[(2S)-2-fluoroundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134934921
(4S)-4-(cyclohexylmethyl)-3-[(1S)-3,3-difluoro-1-hydroxypropyl]-1,3-oxazolidin-2-one
CID 54052496
(S)-tert-butyl 4-((1-fluorocyclohexyl)methyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 59201498
Tert-butyl 4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716665
Tert-butyl 2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70228632
tert-butyl (2S)-2-(cyclohexylmethoxymethyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 70228636
tert-butyl (4S)-4-[(1R)-1-fluorodecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10666196
tert-butyl (4S)-4-[(1S)-1-fluorodecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10760951
tert-butyl N-[(3R)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate
CID 125454699
tert-butyl N-[(3S)-8,8-difluoro-1-oxaspiro[4.5]decan-3-yl]-N-methylcarbamate
CID 125454701
tert-Butyl N-{8,8-difluoro-1-oxaspiro[4.5]decan-3-yl}-N-methylcarbamate
CID 137702861

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 143486936) is (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](CC2(F)CCCCC2)N1C(=O)O.
What is the InChIKey of (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is MEFYRNZNJBVERS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22FNO3/c1-12(2)15(11(16)17)10(9-18-12)8-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 259.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 143486936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).