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

C19H28N2O3 — CID 139988511

IUPACbenzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate
SMILESCCC(C)(/C=N/N1CCC[C@H]1COC)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-4-19(2,15-20-21-12-8-11-17(21)14-23-3)18(22)24-13-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3/b20-15+/t17-,19?/m0/s1
InChIKeyXRQVZQBGRXWPMD-JSEKLIEYSA-N
MW332.44 g/mol
LogP3.24
Rot. Bonds8

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

benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate (PubChem CID 139988511) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate
PubChem CID139988511
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namebenzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate
SMILESCCC(C)(/C=N/N1CCC[C@H]1COC)C(=O)OCc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-4-19(2,15-20-21-12-8-11-17(21)14-23-3)18(22)24-13-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3/b20-15+/t17-,19?/m0/s1
InChIKeyXRQVZQBGRXWPMD-JSEKLIEYSA-N
XLogP3.24
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.24
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

Benzyl 2-acetyl-3,4-dihydropyrazole-3-carboxylate
CID 11565018
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxybutan-1-imine
CID 24905695
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-4-phenylmethoxybutan-1-imine
CID 25068073
2-O-benzyl 3-O-ethyl (3S)-3,4-dihydropyrazole-2,3-dicarboxylate
CID 102403524
(E,2R)-N-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-phenylmethoxypent-4-en-1-imine
CID 10914513
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776
(E)-N-[(2S)-2-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanimine
CID 11066207
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)hexan-1-imine
CID 11232847
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-(phenylmethoxymethyl)butan-1-imine
CID 11358622
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-imine
CID 11403144
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenyl-3-phenylmethoxypropan-1-imine
CID 11416880
(E,2R)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylmethoxypropan-1-imine
CID 11460487

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate?
The IUPAC name of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate (CID 139988511) is benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate.
What is the SMILES notation for benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate?
The canonical SMILES for benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate is CCC(C)(/C=N/N1CCC[C@H]1COC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate?
The InChIKey is XRQVZQBGRXWPMD-JSEKLIEYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-19(2,15-20-21-12-8-11-17(21)14-23-3)18(22)24-13-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3/b20-15+/t17-,19?/m0/s1.
What are the key properties of benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate?
benzyl 2-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-2-methylbutanoate has a molecular weight of 332.44 g/mol, XLogP of 3.24, 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]-2-methylbutanoate is sourced from PubChem (CID 139988511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).