1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone

C20H24N2O3 — CID 120750346

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H24N2O3/c1-2-24-18-10-6-7-11-19(18)25-14-20(23)22-12-16(17(21)13-22)15-8-4-3-5-9-15/h3-11,16-17H,2,12-14,21H2,1H3/t16-,17+/m0/s1
InChIKeyTUHCBSHXDWGSDH-DLBZAZTESA-N
MW340.42 g/mol
LogP2.42
Rot. Bonds6

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone (PubChem CID 120750346) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
PubChem CID120750346
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
SMILESCCOc1ccccc1OCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H24N2O3/c1-2-24-18-10-6-7-11-19(18)25-14-20(23)22-12-16(17(21)13-22)15-8-4-3-5-9-15/h3-11,16-17H,2,12-14,21H2,1H3/t16-,17+/m0/s1
InChIKeyTUHCBSHXDWGSDH-DLBZAZTESA-N
XLogP2.42
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 106671784
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 120745475
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-butoxyethanone
CID 120748544
2-[1-[2-(2-ethoxyphenoxy)acetyl]azetidin-3-yl]acetic acid
CID 64603134
(3-amino-4-phenylpyrrolidin-1-yl)-(4-butoxy-3-ethoxyphenyl)methanone
CID 169493689
1-[2-(2-ethoxyphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119451
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 120743237
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120749831
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-bromophenoxy)ethanone;hydrochloride
CID 120747627
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(cyclopropylmethoxy)ethanone;hydrochloride
CID 120750141

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone (CID 120750346) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone is CCOc1ccccc1OCC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
The InChIKey is TUHCBSHXDWGSDH-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-24-18-10-6-7-11-19(18)25-14-20(23)22-12-16(17(21)13-22)15-8-4-3-5-9-15/h3-11,16-17H,2,12-14,21H2,1H3/t16-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone has a molecular weight of 340.42 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone is sourced from PubChem (CID 120750346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).