ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate

C13H20N2O4 — CID 166302642

IUPACethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N[C@@H]2CCC[C@H](CO)C2)o1
InChIInChI=1S/C13H20N2O4/c1-2-18-12(17)11-7-14-13(19-11)15-10-5-3-4-9(6-10)8-16/h7,9-10,16H,2-6,8H2,1H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyVUGXGOCHXBDSKJ-VHSXEESVSA-N
MW268.31 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate

ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate (PubChem CID 166302642) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate
PubChem CID166302642
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N[C@@H]2CCC[C@H](CO)C2)o1
InChIInChI=1S/C13H20N2O4/c1-2-18-12(17)11-7-14-13(19-11)15-10-5-3-4-9(6-10)8-16/h7,9-10,16H,2-6,8H2,1H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyVUGXGOCHXBDSKJ-VHSXEESVSA-N
XLogP1.81
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate (CID 166302642) is ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N[C@@H]2CCC[C@H](CO)C2)o1.
What is the InChIKey of ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate?
The InChIKey is VUGXGOCHXBDSKJ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-18-12(17)11-7-14-13(19-11)15-10-5-3-4-9(6-10)8-16/h7,9-10,16H,2-6,8H2,1H3,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate?
ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]amino]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 166302642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).