methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

C8H13NO3 — CID 45096525

IUPACmethyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(C(C)C)=N1
InChIInChI=1S/C8H13NO3/c1-5(2)7-9-6(4-12-7)8(10)11-3/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyXCOCYBLYCISXHZ-LURJTMIESA-N
MW171.20 g/mol
LogP0.61
Rot. Bonds2

About methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 45096525) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID45096525
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(C(C)C)=N1
InChIInChI=1S/C8H13NO3/c1-5(2)7-9-6(4-12-7)8(10)11-3/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyXCOCYBLYCISXHZ-LURJTMIESA-N
XLogP0.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 45096525) is methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@@H]1COC(C(C)C)=N1.
What is the InChIKey of methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is XCOCYBLYCISXHZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)7-9-6(4-12-7)8(10)11-3/h5-6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 45096525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).