1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid

C21H28N2O5 — CID 23641202

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)O)CC1
InChIInChI=1S/C21H28N2O5/c1-20(2,3)27-19(26)23-11-9-21(10-12-23,18(24)25)14-16-13-17(22-28-16)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)
InChIKeyCBFWXNYCYPTOHI-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.67
Rot. Bonds4

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 23641202) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
PubChem CID23641202
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)O)CC1
InChIInChI=1S/C21H28N2O5/c1-20(2,3)27-19(26)23-11-9-21(10-12-23,18(24)25)14-16-13-17(22-28-16)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25)
InChIKeyCBFWXNYCYPTOHI-UHFFFAOYSA-N
XLogP3.67
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid (CID 23641202) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CC2CC(c3ccccc3)=NO2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is CBFWXNYCYPTOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-20(2,3)27-19(26)23-11-9-21(10-12-23,18(24)25)14-16-13-17(22-28-16)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 23641202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).