(2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

C15H29NO2 — CID 143362478

IUPAC(2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C15H29NO2/c1-10(14(3,4)5)13(18)16-9-15(6,7)8-12(16)11(2)17/h10-12,17H,8-9H2,1-7H3/t10-,11?,12+/m1/s1
InChIKeyAJACSAFQLLXCDJ-LWALXPGCSA-N
MW255.40 g/mol
LogP2.68
Rot. Bonds2

About (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

(2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 143362478) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
PubChem CID143362478
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](C)C(C)(C)C
InChIInChI=1S/C15H29NO2/c1-10(14(3,4)5)13(18)16-9-15(6,7)8-12(16)11(2)17/h10-12,17H,8-9H2,1-7H3/t10-,11?,12+/m1/s1
InChIKeyAJACSAFQLLXCDJ-LWALXPGCSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (CID 143362478) is (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is CC(O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](C)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is AJACSAFQLLXCDJ-LWALXPGCSA-N. The full InChI is InChI=1S/C15H29NO2/c1-10(14(3,4)5)13(18)16-9-15(6,7)8-12(16)11(2)17/h10-12,17H,8-9H2,1-7H3/t10-,11?,12+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
(2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 255.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(1-hydroxyethyl)-4,4-dimethylpyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 143362478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).