propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate

C8H14N2O3 — CID 70611900

IUPACpropyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate
SMILESCCCOC(=O)C1=CON[C@]1(C)N
InChIInChI=1S/C8H14N2O3/c1-3-4-12-7(11)6-5-13-10-8(6,2)9/h5,10H,3-4,9H2,1-2H3/t8-/m0/s1
InChIKeyBNJOXOJGRRLQJM-QMMMGPOBSA-N
MW186.21 g/mol
LogP0.03
Rot. Bonds3

About propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate

propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate (PubChem CID 70611900) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namepropyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate
PubChem CID70611900
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namepropyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate
SMILESCCCOC(=O)C1=CON[C@]1(C)N
InChIInChI=1S/C8H14N2O3/c1-3-4-12-7(11)6-5-13-10-8(6,2)9/h5,10H,3-4,9H2,1-2H3/t8-/m0/s1
InChIKeyBNJOXOJGRRLQJM-QMMMGPOBSA-N
XLogP0.03
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate?
The IUPAC name of propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate (CID 70611900) is propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate?
The canonical SMILES for propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate is CCCOC(=O)C1=CON[C@]1(C)N.
What is the InChIKey of propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate?
The InChIKey is BNJOXOJGRRLQJM-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-3-4-12-7(11)6-5-13-10-8(6,2)9/h5,10H,3-4,9H2,1-2H3/t8-/m0/s1.
What are the key properties of propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate?
propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-3-amino-3-methyl-2H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 70611900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).