1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one

C9H17NO2 — CID 59866622

IUPAC1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C[C@H](O)CN1
InChIInChI=1S/C9H17NO2/c1-9(2,3)8(12)7-4-6(11)5-10-7/h6-7,10-11H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeySEEGBLGGRMSFDU-PKPIPKONSA-N
MW171.24 g/mol
LogP0.32
Rot. Bonds1

About 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one

1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 59866622) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID59866622
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1C[C@H](O)CN1
InChIInChI=1S/C9H17NO2/c1-9(2,3)8(12)7-4-6(11)5-10-7/h6-7,10-11H,4-5H2,1-3H3/t6-,7?/m0/s1
InChIKeySEEGBLGGRMSFDU-PKPIPKONSA-N
XLogP0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one (CID 59866622) is 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1C[C@H](O)CN1.
What is the InChIKey of 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is SEEGBLGGRMSFDU-PKPIPKONSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2,3)8(12)7-4-6(11)5-10-7/h6-7,10-11H,4-5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one?
1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 171.24 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-hydroxypyrrolidin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59866622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).