methyl (3R,4S)-4-acetamidooxolane-3-carboxylate

C8H13NO4 — CID 58582404

IUPACmethyl (3R,4S)-4-acetamidooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1COC[C@H]1NC(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)9-7-4-13-3-6(7)8(11)12-2/h6-7H,3-4H2,1-2H3,(H,9,10)/t6-,7+/m0/s1
InChIKeyBOPKURUILVJYIG-NKWVEPMBSA-N
MW187.19 g/mol
LogP-0.69
Rot. Bonds2

About methyl (3R,4S)-4-acetamidooxolane-3-carboxylate

methyl (3R,4S)-4-acetamidooxolane-3-carboxylate (PubChem CID 58582404) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (3R,4S)-4-acetamidooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-acetamidooxolane-3-carboxylate
PubChem CID58582404
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (3R,4S)-4-acetamidooxolane-3-carboxylate
SMILESCOC(=O)[C@H]1COC[C@H]1NC(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)9-7-4-13-3-6(7)8(11)12-2/h6-7H,3-4H2,1-2H3,(H,9,10)/t6-,7+/m0/s1
InChIKeyBOPKURUILVJYIG-NKWVEPMBSA-N
XLogP-0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-acetamidooxolane-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-acetamidooxolane-3-carboxylate (CID 58582404) is methyl (3R,4S)-4-acetamidooxolane-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-acetamidooxolane-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-acetamidooxolane-3-carboxylate is COC(=O)[C@H]1COC[C@H]1NC(C)=O.
What is the InChIKey of methyl (3R,4S)-4-acetamidooxolane-3-carboxylate?
The InChIKey is BOPKURUILVJYIG-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(10)9-7-4-13-3-6(7)8(11)12-2/h6-7H,3-4H2,1-2H3,(H,9,10)/t6-,7+/m0/s1.
What are the key properties of methyl (3R,4S)-4-acetamidooxolane-3-carboxylate?
methyl (3R,4S)-4-acetamidooxolane-3-carboxylate has a molecular weight of 187.19 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-acetamidooxolane-3-carboxylate is sourced from PubChem (CID 58582404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).