[(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate

C27H29N3O7 — CID 68803639

IUPAC[(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESCc1oc(-c2ccc(C(N)=O)cc2)nc1COc1cccc(C(C)(C)C(=O)N2CCC[C@H]2OC(=O)O)c1
InChIInChI=1S/C27H29N3O7/c1-16-21(29-24(36-16)18-11-9-17(10-12-18)23(28)31)15-35-20-7-4-6-19(14-20)27(2,3)25(32)30-13-5-8-22(30)37-26(33)34/h4,6-7,9-12,14,22H,5,8,13,15H2,1-3H3,(H2,28,31)(H,33,34)/t22-/m1/s1
InChIKeyLDSSPLAUYRFSLL-JOCHJYFZSA-N
MW507.54 g/mol
LogP4.25
Rot. Bonds8

About [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate

[(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate (PubChem CID 68803639) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate
PubChem CID68803639
Molecular FormulaC27H29N3O7
Molecular Weight507.54 g/mol
Exact Mass507.20
IUPAC Name[(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate
SMILESCc1oc(-c2ccc(C(N)=O)cc2)nc1COc1cccc(C(C)(C)C(=O)N2CCC[C@H]2OC(=O)O)c1
InChIInChI=1S/C27H29N3O7/c1-16-21(29-24(36-16)18-11-9-17(10-12-18)23(28)31)15-35-20-7-4-6-19(14-20)27(2,3)25(32)30-13-5-8-22(30)37-26(33)34/h4,6-7,9-12,14,22H,5,8,13,15H2,1-3H3,(H2,28,31)(H,33,34)/t22-/m1/s1
InChIKeyLDSSPLAUYRFSLL-JOCHJYFZSA-N
XLogP4.25
TPSA145.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate
CID 68803640
1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 68677163
[(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
CID 68802886
4-[5-methyl-4-[(3-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzoic acid
CID 53213294
(2R)-1-[2-methyl-2-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 11260470
(2R)-1-[2-[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 11179840
(2R)-1-[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfanylcarbonylpyrrolidine-2-carboxylic acid
CID 11441991
1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
4-[4-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]-N,N-dimethylbenzamide
CID 11691851
4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916591
[4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 92734983
1-[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethanone
CID 10595616

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate (CID 68803639) is [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate is Cc1oc(-c2ccc(C(N)=O)cc2)nc1COc1cccc(C(C)(C)C(=O)N2CCC[C@H]2OC(=O)O)c1.
What is the InChIKey of [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is LDSSPLAUYRFSLL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-16-21(29-24(36-16)18-11-9-17(10-12-18)23(28)31)15-35-20-7-4-6-19(14-20)27(2,3)25(32)30-13-5-8-22(30)37-26(33)34/h4,6-7,9-12,14,22H,5,8,13,15H2,1-3H3,(H2,28,31)(H,33,34)/t22-/m1/s1.
What are the key properties of [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 507.54 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[3-[[2-(4-carbamoylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]pyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 68803639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).