molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone

C9H19NO — CID 177059296

IUPACmolecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(C)(C)CN1C.[H][H]
InChIInChI=1S/C9H17NO.H2/c1-7(11)8-5-9(2,3)6-10(8)4;/h8H,5-6H2,1-4H3;1H/t8-;/m0./s1
InChIKeyPOOFKGBOJRPWBT-QRPNPIFTSA-N
MW157.26 g/mol
LogP1.55
Rot. Bonds1

About molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone

molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone (PubChem CID 177059296) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Namemolecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone
PubChem CID177059296
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Namemolecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CC(C)(C)CN1C.[H][H]
InChIInChI=1S/C9H17NO.H2/c1-7(11)8-5-9(2,3)6-10(8)4;/h8H,5-6H2,1-4H3;1H/t8-;/m0./s1
InChIKeyPOOFKGBOJRPWBT-QRPNPIFTSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1,4,4-trimethylpyrrolidine-2-carboxylic acid
CID 131632229
ethane;1-[(7S)-2,2,6-trimethyl-6-azaspiro[3.4]octan-7-yl]ethanone
CID 143643613
1-[(3R)-2-methyl-2-azaspiro[4.4]nonan-3-yl]ethanone
CID 177059693
ethane;1-[(5S)-7-methyl-7-azadispiro[3.0.45.14]decan-8-yl]ethanone
CID 143738811
N-methyl-1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethenamine
CID 177059560
1,5,5-trimethylpiperidine-2-carboxylic acid
CID 118119871
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
(2R)-1,2,4,4-tetramethylpyrrolidine
CID 93499502
(6S)-2,2,5-trimethyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 90262412
1-[(3S,4aS,6R,8aR)-6-hydroxy-2,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-3-yl]ethanone
CID 58845241
2-carbamoyl-4,4-dimethylpyrrolidine-1-carboxylic acid
CID 90203134
1-[(1S,2R)-2-acetyl-4,4-dimethylcyclopentyl]ethanone
CID 164669308

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone?
The IUPAC name of molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone (CID 177059296) is molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone?
The canonical SMILES for molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CC(C)(C)CN1C.[H][H].
What is the InChIKey of molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone?
The InChIKey is POOFKGBOJRPWBT-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H17NO.H2/c1-7(11)8-5-9(2,3)6-10(8)4;/h8H,5-6H2,1-4H3;1H/t8-;/m0./s1.
What are the key properties of molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone?
molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone has a molecular weight of 157.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;1-[(2S)-1,4,4-trimethylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 177059296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).