1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone

C21H26N2O2 — CID 120761567

IUPAC1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26N2O2/c1-3-25-21-10-9-17(15(2)24)11-18(21)12-23-13-19(20(22)14-23)16-7-5-4-6-8-16/h4-11,19-20H,3,12-14,22H2,1-2H3/t19-,20+/m0/s1
InChIKeyKOCDQNYQVRGXGY-VQTJNVASSA-N
MW338.45 g/mol
LogP3.21
Rot. Bonds6

About 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone

1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone (PubChem CID 120761567) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone
PubChem CID120761567
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CN1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H26N2O2/c1-3-25-21-10-9-17(15(2)24)11-18(21)12-23-13-19(20(22)14-23)16-7-5-4-6-8-16/h4-11,19-20H,3,12-14,22H2,1-2H3/t19-,20+/m0/s1
InChIKeyKOCDQNYQVRGXGY-VQTJNVASSA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone with MolForge

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Related Compounds

1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N-(3,4-diethoxyphenyl)acetamide
CID 120761601
1-[4-ethoxy-3-[(2-phenylpyrrolidin-1-yl)methyl]phenyl]ethanone
CID 112808311
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
CID 169493689
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
(3S,4R)-1-[2-(2-ethoxyphenoxy)ethyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120760721
1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
CID 119927271
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
(3S,4R)-1-[(2-methoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120761307
(3S,4R)-4-phenyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-amine
CID 120769958

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone (CID 120761567) is 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CN1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
The InChIKey is KOCDQNYQVRGXGY-VQTJNVASSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-25-21-10-9-17(15(2)24)11-18(21)12-23-13-19(20(22)14-23)16-7-5-4-6-8-16/h4-11,19-20H,3,12-14,22H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone?
1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone has a molecular weight of 338.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 120761567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).