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

C16H28N2O5 — CID 177476406

IUPACethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC
InChIInChI=1S/C16H28N2O5/c1-5-21-15(19)9-14-13(11-22-16(2,3)23-14)17-18-8-6-7-12(18)10-20-4/h12,14H,5-11H2,1-4H3/b17-13+/t12-,14+/m1/s1
InChIKeyRGSGRMGGFTUFAN-ZRLJBHDLSA-N
MW328.41 g/mol
LogP1.56
Rot. Bonds6

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

ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 177476406) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID177476406
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC
InChIInChI=1S/C16H28N2O5/c1-5-21-15(19)9-14-13(11-22-16(2,3)23-14)17-18-8-6-7-12(18)10-20-4/h12,14H,5-11H2,1-4H3/b17-13+/t12-,14+/m1/s1
InChIKeyRGSGRMGGFTUFAN-ZRLJBHDLSA-N
XLogP1.56
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.56
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 (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 177430587
(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
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
CID 177488855
ethane;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 143652915
(E,2R)-2-[tert-butyl(dimethyl)silyl]-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]cyclohexan-1-imine
CID 177427534
ethanol;1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanone;propane
CID 178050094
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,6,6-tetramethyl-3-[(2S)-2-methylbutyl]oxan-4-imine
CID 135014109
ethyl 3-[2-(2-ethoxy-2-oxoethyl)pyrrolidin-1-yl]-3-oxopropanoate
CID 139663966
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine
CID 13198371
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
ethyl 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetate
CID 147020402
(E,4R)-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]pentyl]oxolan-2-yl]butyl]-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-5-imine
CID 11693306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 177476406) is ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@@H]1COC.
What is the InChIKey of ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is RGSGRMGGFTUFAN-ZRLJBHDLSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-5-21-15(19)9-14-13(11-22-16(2,3)23-14)17-18-8-6-7-12(18)10-20-4/h12,14H,5-11H2,1-4H3/b17-13+/t12-,14+/m1/s1.
What are the key properties of ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 328.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 177476406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).