2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid

C16H18N2O5 — CID 66929171

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1nc(C(=O)O)c(-c2ccccc2)o1
InChIInChI=1S/C16H18N2O5/c1-16(2,3)23-15(21)17-9-11-18-12(14(19)20)13(22-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyMKCJCQURDLANSQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.06
Rot. Bonds4

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid (PubChem CID 66929171) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
PubChem CID66929171
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1nc(C(=O)O)c(-c2ccccc2)o1
InChIInChI=1S/C16H18N2O5/c1-16(2,3)23-15(21)17-9-11-18-12(14(19)20)13(22-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyMKCJCQURDLANSQ-UHFFFAOYSA-N
XLogP3.06
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 154853416
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 174628114
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]quinoline-2-carboxylic acid
CID 177053270
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 19596598
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 170910216
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyridine-2-carboxylic acid
CID 12017234
ethyl N-[(5-methyl-4-phenyl-1,3-oxazol-2-yl)methyl]carbamate
CID 110666364
2-benzyl-5-(4-methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 152915211
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[2-[[4-(methylcarbamoyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate
CID 19596513
tert-butyl N-[[5-(1H-benzimidazol-2-yl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 135921701

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid (CID 66929171) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1nc(C(=O)O)c(-c2ccccc2)o1.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
The InChIKey is MKCJCQURDLANSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-16(2,3)23-15(21)17-9-11-18-12(14(19)20)13(22-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenyl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 66929171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).