3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C18H32N2O3 — CID 72929038

IUPAC3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)CCC3CC3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C18H32N2O3/c1-13-7-19(8-14(2)23-13)9-16-10-20(11-17(16)12-21)18(22)6-5-15-3-4-15/h13-17,21H,3-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyPMYKYALBRKHCRQ-YALNPMBYSA-N
MW324.46 g/mol
LogP1.35
Rot. Bonds6

About 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 72929038) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID72929038
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Name3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C[C@@H]2CN(C(=O)CCC3CC3)C[C@@H]2CO)C[C@H](C)O1
InChIInChI=1S/C18H32N2O3/c1-13-7-19(8-14(2)23-13)9-16-10-20(11-17(16)12-21)18(22)6-5-15-3-4-15/h13-17,21H,3-12H2,1-2H3/t13-,14+,16-,17-/m1/s1
InChIKeyPMYKYALBRKHCRQ-YALNPMBYSA-N
XLogP1.35
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-N-tert-butyl-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 72878889
1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
CID 70787109
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 133128111
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 133129660
1-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 133132019
1-[3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 156605308
1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 133113689
1-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 133118880
(5-chlorothiophen-2-yl)-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70779496
1-(3-amino-4-methylpyrrolidin-1-yl)-3-cyclopentylpropan-1-one
CID 103575919
1-[(2S)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylpropan-1-one
CID 124689756
[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 70761278

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 72929038) is 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is C[C@@H]1CN(C[C@@H]2CN(C(=O)CCC3CC3)C[C@@H]2CO)C[C@H](C)O1.
What is the InChIKey of 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PMYKYALBRKHCRQ-YALNPMBYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-13-7-19(8-14(2)23-13)9-16-10-20(11-17(16)12-21)18(22)6-5-15-3-4-15/h13-17,21H,3-12H2,1-2H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 324.46 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 72929038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).