methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate

C26H34N2O4 — CID 100916996

IUPACmethyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate
SMILESCOCCOC[C@@H]1CCCN1/N=C\[C@H](C)C(C(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N2O4/c1-21(19-27-28-16-10-15-24(28)20-32-18-17-30-2)26(25(29)31-3,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,19,21,24H,10,15-18,20H2,1-3H3/b27-19-/t21-,24-/m0/s1
InChIKeyYYSRFDVAJJENQZ-QHDAZFBGSA-N
MW438.57 g/mol
LogP3.89
Rot. Bonds11

About methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate

methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate (PubChem CID 100916996) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate.

Molecular Properties

Compound Namemethyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate
PubChem CID100916996
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Namemethyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate
SMILESCOCCOC[C@@H]1CCCN1/N=C\[C@H](C)C(C(=O)OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34N2O4/c1-21(19-27-28-16-10-15-24(28)20-32-18-17-30-2)26(25(29)31-3,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,19,21,24H,10,15-18,20H2,1-3H3/b27-19-/t21-,24-/m0/s1
InChIKeyYYSRFDVAJJENQZ-QHDAZFBGSA-N
XLogP3.89
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-benzyl-4-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]oxan-2-one
CID 11012950
methyl (3R,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-phenylpentanoate
CID 13804175
methyl (4R,5S,6E)-4-benzyl-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-5-methylhexanoate
CID 134877007
(3E,4S,5R)-3-[(2S)-2-(3-methoxypentan-3-yl)pyrrolidin-1-yl]imino-5-(2-methylpropyl)-4-phenyloxolan-2-one
CID 11014869
Nwhoznvzkhzokw-dpsurebmsa-
CID 21669349
methyl (3S)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate
CID 76763981
1-[(1S,6R)-5-[(E)-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminomethyl]-1-methyl-6-phenylcyclohexa-2,4-dien-1-yl]ethanone
CID 177449830
2-(2,4,4-Trimethylpyrrolidin-1-yl)ethyl 2-cyclohex-2-en-1-yl-2-phenylacetate
CID 407412
methyl (3R)-3-[(2E,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate
CID 10949120
methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxan-3-yl]-3-phenylpropanoate
CID 15445989
methyl (3R)-3-[(2Z,3S)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminooxepan-3-yl]-3-phenylpropanoate
CID 15445991
cis-ethyl (1R,2S)-2-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2-phenylethyl]cyclopentane-1-carboxylate
CID 21602682

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate?
The IUPAC name of methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate (CID 100916996) is methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate.
What is the SMILES notation for methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate?
The canonical SMILES for methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate is COCCOC[C@@H]1CCCN1/N=C\[C@H](C)C(C(=O)OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate?
The InChIKey is YYSRFDVAJJENQZ-QHDAZFBGSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-21(19-27-28-16-10-15-24(28)20-32-18-17-30-2)26(25(29)31-3,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,19,21,24H,10,15-18,20H2,1-3H3/b27-19-/t21-,24-/m0/s1.
What are the key properties of methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate?
methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate has a molecular weight of 438.57 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4Z)-4-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]imino-3-methyl-2,2-diphenylbutanoate is sourced from PubChem (CID 100916996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).