methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate

C18H26N2O3S — CID 15034229

IUPACmethyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate
SMILESCC[C@](/C=N/N1CCC[C@H]1COC)(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C18H26N2O3S/c1-4-18(17(21)23-3,24-16-10-6-5-7-11-16)14-19-20-12-8-9-15(20)13-22-2/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3/b19-14+/t15-,18+/m0/s1
InChIKeyNWHGIZCPVJANFD-RGPDEAODSA-N
MW350.48 g/mol
LogP3.20
Rot. Bonds8

About methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate

methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate (PubChem CID 15034229) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate
PubChem CID15034229
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate
SMILESCC[C@](/C=N/N1CCC[C@H]1COC)(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C18H26N2O3S/c1-4-18(17(21)23-3,24-16-10-6-5-7-11-16)14-19-20-12-8-9-15(20)13-22-2/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3/b19-14+/t15-,18+/m0/s1
InChIKeyNWHGIZCPVJANFD-RGPDEAODSA-N
XLogP3.20
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
CID 177438827
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
[(1E)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-yl] acetate
CID 10978077
(E)-N,N'-bis[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentane-1,5-diimine
CID 10892701
(E,2R)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-imine
CID 15971722
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
(E)-1-cyclopenta-2,4-dien-1-yl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-phenylmethanimine
CID 177467304
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine
CID 13198371
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-triethylsilylethanimine
CID 23241582
2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 129496688
(2R)-2-hydroxy-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 12714099

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate (CID 15034229) is methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate is CC[C@](/C=N/N1CCC[C@H]1COC)(Sc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate?
The InChIKey is NWHGIZCPVJANFD-RGPDEAODSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-4-18(17(21)23-3,24-16-10-6-5-7-11-16)14-19-20-12-8-9-15(20)13-22-2/h5-7,10-11,14-15H,4,8-9,12-13H2,1-3H3/b19-14+/t15-,18+/m0/s1.
What are the key properties of methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate?
methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate has a molecular weight of 350.48 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate is sourced from PubChem (CID 15034229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).