2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide

C12H20N4O3 — CID 91779643

IUPAC2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCCO[C@H]1CN(CC(=O)Nc2cnn(C)c2)C[C@@H]1O
InChIInChI=1S/C12H20N4O3/c1-3-19-11-7-16(6-10(11)17)8-12(18)14-9-4-13-15(2)5-9/h4-5,10-11,17H,3,6-8H2,1-2H3,(H,14,18)/t10-,11-/m0/s1
InChIKeyVKCBCXURGHAFBQ-QWRGUYRKSA-N
MW268.32 g/mol
LogP-0.56
Rot. Bonds5

About 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide

2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide (PubChem CID 91779643) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
PubChem CID91779643
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
SMILESCCO[C@H]1CN(CC(=O)Nc2cnn(C)c2)C[C@@H]1O
InChIInChI=1S/C12H20N4O3/c1-3-19-11-7-16(6-10(11)17)8-12(18)14-9-4-13-15(2)5-9/h4-5,10-11,17H,3,6-8H2,1-2H3,(H,14,18)/t10-,11-/m0/s1
InChIKeyVKCBCXURGHAFBQ-QWRGUYRKSA-N
XLogP-0.56
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide (CID 91779643) is 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide is CCO[C@H]1CN(CC(=O)Nc2cnn(C)c2)C[C@@H]1O.
What is the InChIKey of 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
The InChIKey is VKCBCXURGHAFBQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-19-11-7-16(6-10(11)17)8-12(18)14-9-4-13-15(2)5-9/h4-5,10-11,17H,3,6-8H2,1-2H3,(H,14,18)/t10-,11-/m0/s1.
What are the key properties of 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide?
2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide has a molecular weight of 268.32 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide is sourced from PubChem (CID 91779643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).