methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate

C24H29NO5 — CID 69417844

IUPACmethyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](c2ccc(OC)c(OCCc3ccccc3)c2)[C@@](C)(C(C)=O)C1
InChIInChI=1S/C24H29NO5/c1-17(26)24(2)16-25(23(27)29-4)15-20(24)19-10-11-21(28-3)22(14-19)30-13-12-18-8-6-5-7-9-18/h5-11,14,20H,12-13,15-16H2,1-4H3/t20-,24-/m1/s1
InChIKeyHDJSFFOWTFFIKH-HYBUGGRVSA-N
MW411.50 g/mol
LogP4.08
Rot. Bonds7

About methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate

methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 69417844) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID69417844
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namemethyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@H](c2ccc(OC)c(OCCc3ccccc3)c2)[C@@](C)(C(C)=O)C1
InChIInChI=1S/C24H29NO5/c1-17(26)24(2)16-25(23(27)29-4)15-20(24)19-10-11-21(28-3)22(14-19)30-13-12-18-8-6-5-7-9-18/h5-11,14,20H,12-13,15-16H2,1-4H3/t20-,24-/m1/s1
InChIKeyHDJSFFOWTFFIKH-HYBUGGRVSA-N
XLogP4.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylpropoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10094057
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(4-phenylbutoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10297096
methyl (3S,4R)-3-(1-hydroxyethyl)-4-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10003440
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431
methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 10021619
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
CID 10596608
methyl (3R)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 58594698
methyl (4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidine-1-carboxylate
CID 58622985
tert-butyl (3S,4S)-4-(3-butoxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 118927990
methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 70159172
methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885508
methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxy-2-phenylethyl]-3-methylpyrrolidine-1-carboxylate;bis(methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate)
CID 162224011

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate (CID 69417844) is methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@H](c2ccc(OC)c(OCCc3ccccc3)c2)[C@@](C)(C(C)=O)C1.
What is the InChIKey of methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is HDJSFFOWTFFIKH-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H29NO5/c1-17(26)24(2)16-25(23(27)29-4)15-20(24)19-10-11-21(28-3)22(14-19)30-13-12-18-8-6-5-7-9-18/h5-11,14,20H,12-13,15-16H2,1-4H3/t20-,24-/m1/s1.
What are the key properties of methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-acetyl-4-[4-methoxy-3-(2-phenylethoxy)phenyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69417844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).