1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one

C15H30N2O3 — CID 144812092

IUPAC1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one
SMILESCNC(C)(C)CC(C)(C)C(=O)N1C[C@H](O)C[C@H]1COC
InChIInChI=1S/C15H30N2O3/c1-14(2,10-15(3,4)16-5)13(19)17-8-12(18)7-11(17)9-20-6/h11-12,16,18H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyILNHJDKFACQTPL-NWDGAFQWSA-N
MW286.42 g/mol
LogP1.01
Rot. Bonds6

About 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one

1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one (PubChem CID 144812092) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one
PubChem CID144812092
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one
SMILESCNC(C)(C)CC(C)(C)C(=O)N1C[C@H](O)C[C@H]1COC
InChIInChI=1S/C15H30N2O3/c1-14(2,10-15(3,4)16-5)13(19)17-8-12(18)7-11(17)9-20-6/h11-12,16,18H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyILNHJDKFACQTPL-NWDGAFQWSA-N
XLogP1.01
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-hydroxy-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 66670441
1-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 155238412
1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one
CID 126835544
(3R,5S)-1-amino-5-(methoxymethyl)pyrrolidin-3-ol
CID 45078936
tert-butyl 2-(ethoxymethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 70227944
tert-butyl 4-hydroxy-2-(iodosulfanyloxymethyl)pyrrolidine-1-carboxylate;ethane;N-methylacetamide
CID 143966433
tert-butyl (2S,4R)-4-hydroxy-2-(trimethylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 50916738
tert-butyl (2R,4S)-4-bromo-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155904962
1-[2-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 170768335
methyl (2R,4S)-4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 162342085
ethane;8-[4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-4,4,6,6-tetramethyl-8-oxooctanoic acid
CID 171500263
tert-butyl (2R,4R)-2-(difluoromethoxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 164780275

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one?
The IUPAC name of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one (CID 144812092) is 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one is CNC(C)(C)CC(C)(C)C(=O)N1C[C@H](O)C[C@H]1COC.
What is the InChIKey of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one?
The InChIKey is ILNHJDKFACQTPL-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-14(2,10-15(3,4)16-5)13(19)17-8-12(18)7-11(17)9-20-6/h11-12,16,18H,7-10H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one?
1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one has a molecular weight of 286.42 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,4-trimethyl-4-(methylamino)pentan-1-one is sourced from PubChem (CID 144812092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).