1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone

C7H13NO2 — CID 167202980

IUPAC1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN[C@@H](CO)C1
InChIInChI=1S/C7H13NO2/c1-5(10)6-2-7(4-9)8-3-6/h6-9H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyARDCLYXHSGLNSO-NKWVEPMBSA-N
MW143.19 g/mol
LogP-0.45
Rot. Bonds2

About 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone

1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone (PubChem CID 167202980) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone
PubChem CID167202980
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN[C@@H](CO)C1
InChIInChI=1S/C7H13NO2/c1-5(10)6-2-7(4-9)8-3-6/h6-9H,2-4H2,1H3/t6-,7+/m0/s1
InChIKeyARDCLYXHSGLNSO-NKWVEPMBSA-N
XLogP-0.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone (CID 167202980) is 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone is CC(=O)[C@@H]1CN[C@@H](CO)C1.
What is the InChIKey of 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is ARDCLYXHSGLNSO-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(10)6-2-7(4-9)8-3-6/h6-9H,2-4H2,1H3/t6-,7+/m0/s1.
What are the key properties of 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone?
1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 143.19 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 167202980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).