methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate

C22H26N2O3 — CID 78084193

IUPACmethyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(NC(C)=O)C(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C22H26N2O3/c1-15-7-9-18(10-8-15)20-13-24(14-21(20)23-16(2)25)12-17-5-4-6-19(11-17)22(26)27-3/h4-11,20-21H,12-14H2,1-3H3,(H,23,25)
InChIKeyFVYLAVRMKRJMSR-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate

methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate (PubChem CID 78084193) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate
PubChem CID78084193
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namemethyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CC(NC(C)=O)C(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C22H26N2O3/c1-15-7-9-18(10-8-15)20-13-24(14-21(20)23-16(2)25)12-17-5-4-6-19(11-17)22(26)27-3/h4-11,20-21H,12-14H2,1-3H3,(H,23,25)
InChIKeyFVYLAVRMKRJMSR-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R,4S)-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 164638014
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 72838705
N-[(3R,4S)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 133128197
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70735692
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]acetamide
CID 72894365
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70756106
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
CID 102127410
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]benzoate
CID 59382052
N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 72919150
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate (CID 78084193) is methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CC(NC(C)=O)C(c3ccc(C)cc3)C2)c1.
What is the InChIKey of methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is FVYLAVRMKRJMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-7-9-18(10-8-15)20-13-24(14-21(20)23-16(2)25)12-17-5-4-6-19(11-17)22(26)27-3/h4-11,20-21H,12-14H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate?
methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 366.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-acetamido-4-(4-methylphenyl)pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 78084193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).