(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide

C28H30N2O3 — CID 92593612

IUPAC(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(CC(=O)N2CC[C@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-2-33-24-14-12-21(13-15-24)18-26(31)30-17-16-28(20-30,27(29)32)19-23-10-6-7-11-25(23)22-8-4-3-5-9-22/h3-15H,2,16-20H2,1H3,(H2,29,32)/t28-/m1/s1
InChIKeyBXZFPAUDEUFKAG-MUUNZHRXSA-N
MW442.56 g/mol
LogP4.24
Rot. Bonds8

About (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92593612) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID92593612
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(CC(=O)N2CC[C@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-2-33-24-14-12-21(13-15-24)18-26(31)30-17-16-28(20-30,27(29)32)19-23-10-6-7-11-25(23)22-8-4-3-5-9-22/h3-15H,2,16-20H2,1H3,(H2,29,32)/t28-/m1/s1
InChIKeyBXZFPAUDEUFKAG-MUUNZHRXSA-N
XLogP4.24
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-(4-methoxyphenyl)acetyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92595440
(3R)-1-[2-(2-methoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92601435
(3R)-1-(2-phenylacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92574350
(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide
CID 92557558
(3S)-3-[(2-phenylphenyl)methyl]-1-(3-pyrazol-1-ylpropanoyl)pyrrolidine-3-carboxamide
CID 92575779
(3S)-1-(2-phenoxyacetyl)-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92575331
(3S)-1-[2-(4-methoxyphenyl)acetyl]-N-methyl-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609767
1-(2-phenoxyacetyl)-4-[(2-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 129360841
(3S)-1-butanoyl-N-methyl-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92586242
1-[2-(4-ethoxyphenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 128964748
(3S)-N-methyl-1-(2-phenoxyacetyl)-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92609749
1-(3,3-dimethylbutanoyl)-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110230972

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92593612) is (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide is CCOc1ccc(CC(=O)N2CC[C@](Cc3ccccc3-c3ccccc3)(C(N)=O)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is BXZFPAUDEUFKAG-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-33-24-14-12-21(13-15-24)18-26(31)30-17-16-28(20-30,27(29)32)19-23-10-6-7-11-25(23)22-8-4-3-5-9-22/h3-15H,2,16-20H2,1H3,(H2,29,32)/t28-/m1/s1.
What are the key properties of (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92593612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).