tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid

C22H25FN2O4 — CID 90285568

IUPACtert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1=NO[C@@H](COc2ccccc2-c2ccc(F)cc2)C1)C(=O)O
InChIInChI=1S/C22H25FN2O4/c1-22(2,3)25(21(26)27)13-17-12-18(29-24-17)14-28-20-7-5-4-6-19(20)15-8-10-16(23)11-9-15/h4-11,18H,12-14H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyXZHUFHCIPSCZSM-GOSISDBHSA-N
MW400.45 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid

tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid (PubChem CID 90285568) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
PubChem CID90285568
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nametert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1=NO[C@@H](COc2ccccc2-c2ccc(F)cc2)C1)C(=O)O
InChIInChI=1S/C22H25FN2O4/c1-22(2,3)25(21(26)27)13-17-12-18(29-24-17)14-28-20-7-5-4-6-19(20)15-8-10-16(23)11-9-15/h4-11,18H,12-14H2,1-3H3,(H,26,27)/t18-/m1/s1
InChIKeyXZHUFHCIPSCZSM-GOSISDBHSA-N
XLogP4.79
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[[5-[(3-iodo-4-pyridinyl)oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
CID 118679301
1-(4-fluorophenyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76900484
4-[2-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]phenyl]benzamide
CID 90286292
tert-butyl N-[[5-[[2-(4-carbamoylphenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
CID 90292947
[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
CID 90286757
1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76901039
N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 76902175
tert-butyl N-[[5-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
CID 90292915
1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76901035
N-[(4-fluorophenyl)methyl]-3,3-dimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42816754
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
N-benzyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619660

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid (CID 90285568) is tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid is CC(C)(C)N(CC1=NO[C@@H](COc2ccccc2-c2ccc(F)cc2)C1)C(=O)O.
What is the InChIKey of tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
The InChIKey is XZHUFHCIPSCZSM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-22(2,3)25(21(26)27)13-17-12-18(29-24-17)14-28-20-7-5-4-6-19(20)15-8-10-16(23)11-9-15/h4-11,18H,12-14H2,1-3H3,(H,26,27)/t18-/m1/s1.
What are the key properties of tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid?
tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid has a molecular weight of 400.45 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid is sourced from PubChem (CID 90285568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).