(3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one

C15H26N2O3 — CID 11832884

IUPAC(3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one
SMILESCCC[C@@H]1C(=O)OCC[C@H]1/C=N/N1CCC[C@H]1COC
InChIInChI=1S/C15H26N2O3/c1-3-5-14-12(7-9-20-15(14)18)10-16-17-8-4-6-13(17)11-19-2/h10,12-14H,3-9,11H2,1-2H3/b16-10+/t12-,13-,14-/m0/s1
InChIKeyGONQNWRRFPWVBJ-YATQOYNPSA-N
MW282.38 g/mol
LogP2.06
Rot. Bonds6

About (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one

(3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one (PubChem CID 11832884) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one
PubChem CID11832884
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one
SMILESCCC[C@@H]1C(=O)OCC[C@H]1/C=N/N1CCC[C@H]1COC
InChIInChI=1S/C15H26N2O3/c1-3-5-14-12(7-9-20-15(14)18)10-16-17-8-4-6-13(17)11-19-2/h10,12-14H,3-9,11H2,1-2H3/b16-10+/t12-,13-,14-/m0/s1
InChIKeyGONQNWRRFPWVBJ-YATQOYNPSA-N
XLogP2.06
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N'-bis[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentane-1,5-diimine
CID 10892701
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-triethylsilylethanimine
CID 23241582
(Z,3R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-methyloxan-2-imine
CID 10922226
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine
CID 13198371
N-[2-(methoxymethyl)pyrrolidin-1-yl]pentan-2-imine
CID 71323940
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
CID 177488855
(E,6E,8E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]deca-6,8-dien-1-imine
CID 177391876
(1E)-1-[2-(methoxymethyl)pyrrolidin-1-yl]iminopent-4-en-2-ol
CID 177492712
(E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine
CID 177407968
[(1E)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-yl] acetate
CID 10978077
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one?
The IUPAC name of (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one (CID 11832884) is (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one.
What is the SMILES notation for (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one?
The canonical SMILES for (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one is CCC[C@@H]1C(=O)OCC[C@H]1/C=N/N1CCC[C@H]1COC.
What is the InChIKey of (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one?
The InChIKey is GONQNWRRFPWVBJ-YATQOYNPSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-5-14-12(7-9-20-15(14)18)10-16-17-8-4-6-13(17)11-19-2/h10,12-14H,3-9,11H2,1-2H3/b16-10+/t12-,13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one?
(3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one has a molecular weight of 282.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-3-propyloxan-2-one is sourced from PubChem (CID 11832884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).