methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate

C17H23ClN2O3 — CID 11617027

IUPACmethyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O3/c1-22-12-16-4-3-9-20(16)19-11-14(10-17(21)23-2)13-5-7-15(18)8-6-13/h5-8,11,14,16H,3-4,9-10,12H2,1-2H3/b19-11+/t14-,16-/m0/s1
InChIKeyLSQHOWCKCSGMBO-ABOJNYCISA-N
MW338.84 g/mol
LogP3.08
Rot. Bonds7

About methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate

methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate (PubChem CID 11617027) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate.

Molecular Properties

Compound Namemethyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate
PubChem CID11617027
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Namemethyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O3/c1-22-12-16-4-3-9-20(16)19-11-14(10-17(21)23-2)13-5-7-15(18)8-6-13/h5-8,11,14,16H,3-4,9-10,12H2,1-2H3/b19-11+/t14-,16-/m0/s1
InChIKeyLSQHOWCKCSGMBO-ABOJNYCISA-N
XLogP3.08
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.08
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 methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
The IUPAC name of methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate (CID 11617027) is methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate.
What is the SMILES notation for methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
The canonical SMILES for methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate is COC[C@@H]1CCCN1/N=C/[C@H](CC(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
The InChIKey is LSQHOWCKCSGMBO-ABOJNYCISA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-22-12-16-4-3-9-20(16)19-11-14(10-17(21)23-2)13-5-7-15(18)8-6-13/h5-8,11,14,16H,3-4,9-10,12H2,1-2H3/b19-11+/t14-,16-/m0/s1.
What are the key properties of methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate has a molecular weight of 338.84 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4E)-3-(4-chlorophenyl)-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate is sourced from PubChem (CID 11617027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).