2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide

C8H16N2O2 — CID 175660454

IUPAC2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CNC[C@@H]1O
InChIInChI=1S/C8H16N2O2/c1-10(2)8(12)3-6-4-9-5-7(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyIQZYJNQQHYZZDG-BQBZGAKWSA-N
MW172.23 g/mol
LogP-0.95
Rot. Bonds2

About 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide

2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide (PubChem CID 175660454) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide
PubChem CID175660454
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CNC[C@@H]1O
InChIInChI=1S/C8H16N2O2/c1-10(2)8(12)3-6-4-9-5-7(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyIQZYJNQQHYZZDG-BQBZGAKWSA-N
XLogP-0.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide (CID 175660454) is 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1CNC[C@@H]1O.
What is the InChIKey of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide?
The InChIKey is IQZYJNQQHYZZDG-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-10(2)8(12)3-6-4-9-5-7(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide?
2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide has a molecular weight of 172.23 g/mol, XLogP of -0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 175660454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).