benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate

C18H26N2O3 — CID 139988518

IUPACbenzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate
SMILESCCC(/C=N/N1CCC[C@H]1COC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-3-16(12-19-20-11-7-10-17(20)14-22-2)18(21)23-13-15-8-5-4-6-9-15/h4-6,8-9,12,16-17H,3,7,10-11,13-14H2,1-2H3/b19-12+/t16?,17-/m0/s1
InChIKeyHESBQCNSDUJXDQ-KJXICFIUSA-N
MW318.42 g/mol
LogP2.85
Rot. Bonds8

About benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate

benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate (PubChem CID 139988518) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate.

Molecular Properties

Compound Namebenzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate
PubChem CID139988518
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebenzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate
SMILESCCC(/C=N/N1CCC[C@H]1COC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-3-16(12-19-20-11-7-10-17(20)14-22-2)18(21)23-13-15-8-5-4-6-9-15/h4-6,8-9,12,16-17H,3,7,10-11,13-14H2,1-2H3/b19-12+/t16?,17-/m0/s1
InChIKeyHESBQCNSDUJXDQ-KJXICFIUSA-N
XLogP2.85
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate?
The IUPAC name of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate (CID 139988518) is benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate.
What is the SMILES notation for benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate?
The canonical SMILES for benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate is CCC(/C=N/N1CCC[C@H]1COC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate?
The InChIKey is HESBQCNSDUJXDQ-KJXICFIUSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-16(12-19-20-11-7-10-17(20)14-22-2)18(21)23-13-15-8-5-4-6-9-15/h4-6,8-9,12,16-17H,3,7,10-11,13-14H2,1-2H3/b19-12+/t16?,17-/m0/s1.
What are the key properties of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate?
benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate has a molecular weight of 318.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]butanoate is sourced from PubChem (CID 139988518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).