ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C16H20N2O6 — CID 102591088

IUPACethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(O)ccc2o1
InChIInChI=1S/C16H20N2O6/c1-5-22-14(20)12(18-15(21)24-16(2,3)4)13-17-10-8-9(19)6-7-11(10)23-13/h6-8,12,19H,5H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyQQRXEUZITLAXKC-LBPRGKRZSA-N
MW336.34 g/mol
LogP2.66
Rot. Bonds4

About ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 102591088) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID102591088
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Nameethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(O)ccc2o1
InChIInChI=1S/C16H20N2O6/c1-5-22-14(20)12(18-15(21)24-16(2,3)4)13-17-10-8-9(19)6-7-11(10)23-13/h6-8,12,19H,5H2,1-4H3,(H,18,21)/t12-/m0/s1
InChIKeyQQRXEUZITLAXKC-LBPRGKRZSA-N
XLogP2.66
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 102591088) is ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(O)ccc2o1.
What is the InChIKey of ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is QQRXEUZITLAXKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-5-22-14(20)12(18-15(21)24-16(2,3)4)13-17-10-8-9(19)6-7-11(10)23-13/h6-8,12,19H,5H2,1-4H3,(H,18,21)/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 336.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(5-hydroxy-1,3-benzoxazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 102591088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).