methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate

C8H13NO4 — CID 14104451

IUPACmethyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)9-4-6(11)3-7(9)8(12)13-2/h6-7,11H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyRRXCEVZGPPDCGR-RQJHMYQMSA-N
MW187.19 g/mol
LogP-0.86
Rot. Bonds1

About methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 14104451) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID14104451
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)9-4-6(11)3-7(9)8(12)13-2/h6-7,11H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKeyRRXCEVZGPPDCGR-RQJHMYQMSA-N
XLogP-0.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate (CID 14104451) is methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O.
What is the InChIKey of methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is RRXCEVZGPPDCGR-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(10)9-4-6(11)3-7(9)8(12)13-2/h6-7,11H,3-4H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 187.19 g/mol, XLogP of -0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 14104451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).