ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate

C23H34N2O5 — CID 177430587

IUPACethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](c1ccccc1)[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@H]1COC
InChIInChI=1S/C23H34N2O5/c1-5-28-21(26)14-19(17-10-7-6-8-11-17)22-20(16-29-23(2,3)30-22)24-25-13-9-12-18(25)15-27-4/h6-8,10-11,18-19,22H,5,9,12-16H2,1-4H3/b24-20+/t18-,19-,22-/m0/s1
InChIKeyHEMRSNHTHQJQGI-HAARPGBISA-N
MW418.53 g/mol
LogP3.34
Rot. Bonds8

About ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate

ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate (PubChem CID 177430587) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
PubChem CID177430587
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nameethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)C[C@@H](c1ccccc1)[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@H]1COC
InChIInChI=1S/C23H34N2O5/c1-5-28-21(26)14-19(17-10-7-6-8-11-17)22-20(16-29-23(2,3)30-22)24-25-13-9-12-18(25)15-27-4/h6-8,10-11,18-19,22H,5,9,12-16H2,1-4H3/b24-20+/t18-,19-,22-/m0/s1
InChIKeyHEMRSNHTHQJQGI-HAARPGBISA-N
XLogP3.34
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 177476406
ethyl (3R)-3-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 15305833
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
(E,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 10811019
N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-1,3-dioxan-5-imine
CID 10589584
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3H-2-benzofuran-1-imine
CID 123830481
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
CID 177488855
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,6,6-tetramethyl-3-[(2S)-2-methylbutyl]oxan-4-imine
CID 135014109
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
CID 10854423
ethyl (3R)-3-phenyl-3-[1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoyl]piperidin-4-yl]propanoate
CID 51957756
methyl (2R)-2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-phenylsulfanylbutanoate
CID 15034229

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate (CID 177430587) is ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate is CCOC(=O)C[C@@H](c1ccccc1)[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@H]1COC.
What is the InChIKey of ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
The InChIKey is HEMRSNHTHQJQGI-HAARPGBISA-N. The full InChI is InChI=1S/C23H34N2O5/c1-5-28-21(26)14-19(17-10-7-6-8-11-17)22-20(16-29-23(2,3)30-22)24-25-13-9-12-18(25)15-27-4/h6-8,10-11,18-19,22H,5,9,12-16H2,1-4H3/b24-20+/t18-,19-,22-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate?
ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate has a molecular weight of 418.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 177430587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).