ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate

C22H28N2O3 — CID 120769240

IUPACethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-2-26-22(25)16-27-20-10-8-17(9-11-20)13-24-14-19(12-23)21(15-24)18-6-4-3-5-7-18/h3-11,19,21H,2,12-16,23H2,1H3/t19-,21+/m1/s1
InChIKeyQKIKVHHEWNMKQQ-CTNGQTDRSA-N
MW368.48 g/mol
LogP2.80
Rot. Bonds8

About ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate

ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate (PubChem CID 120769240) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
PubChem CID120769240
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Nameethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C22H28N2O3/c1-2-26-22(25)16-27-20-10-8-17(9-11-20)13-24-14-19(12-23)21(15-24)18-6-4-3-5-7-18/h3-11,19,21H,2,12-16,23H2,1H3/t19-,21+/m1/s1
InChIKeyQKIKVHHEWNMKQQ-CTNGQTDRSA-N
XLogP2.80
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate with MolForge

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 120744914
[(3R,4R)-1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769414
[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 120769544
[(3R,4R)-1-(naphthalen-2-ylmethyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120759943
methyl 4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 120769324
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-ethoxyphenyl)sulfanylethanone
CID 120743754

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate (CID 120769240) is ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate?
The InChIKey is QKIKVHHEWNMKQQ-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-2-26-22(25)16-27-20-10-8-17(9-11-20)13-24-14-19(12-23)21(15-24)18-6-4-3-5-7-18/h3-11,19,21H,2,12-16,23H2,1H3/t19-,21+/m1/s1.
What are the key properties of ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate?
ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate has a molecular weight of 368.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 120769240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).