1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

C11H21NO2 — CID 131007907

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(C(=O)N1CC[C@H](O)C1)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-8(11(2,3)4)10(14)12-6-5-9(13)7-12/h8-9,13H,5-7H2,1-4H3/t8?,9-/m0/s1
InChIKeyNRQVLUJCIWJPQP-GKAPJAKFSA-N
MW199.29 g/mol
LogP1.26
Rot. Bonds1

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 131007907) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
PubChem CID131007907
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(C(=O)N1CC[C@H](O)C1)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-8(11(2,3)4)10(14)12-6-5-9(13)7-12/h8-9,13H,5-7H2,1-4H3/t8?,9-/m0/s1
InChIKeyNRQVLUJCIWJPQP-GKAPJAKFSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (CID 131007907) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is CC(C(=O)N1CC[C@H](O)C1)C(C)(C)C.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is NRQVLUJCIWJPQP-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(11(2,3)4)10(14)12-6-5-9(13)7-12/h8-9,13H,5-7H2,1-4H3/t8?,9-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 199.29 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 131007907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).