ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate

C23H29NO3 — CID 100966203

IUPACethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CCN(Cc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C23H29NO3/c1-2-27-23(25)15-21-13-14-24(16-19-9-5-3-6-10-19)22(21)18-26-17-20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3
InChIKeyMMBOVSGOEYZJOS-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.05
Rot. Bonds9

About ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate

ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate (PubChem CID 100966203) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
PubChem CID100966203
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nameethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CCN(Cc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C23H29NO3/c1-2-27-23(25)15-21-13-14-24(16-19-9-5-3-6-10-19)22(21)18-26-17-20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3
InChIKeyMMBOVSGOEYZJOS-UHFFFAOYSA-N
XLogP4.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
CID 132532994
ethyl 2-[(2R)-4-benzyl-2-(phenylmethoxymethyl)piperazin-1-yl]acetate
CID 58007099
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
2-(1-benzyl-2-ethylpiperidin-3-yl)acetic acid
CID 18928668
ethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]cyclopentyl]acetate
CID 134303215
ethyl 3-[(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]propanoate
CID 11364389
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
(2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylic acid
CID 126651453
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate (CID 100966203) is ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate is CCOC(=O)CC1CCN(Cc2ccccc2)C1COCc1ccccc1.
What is the InChIKey of ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate?
The InChIKey is MMBOVSGOEYZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-2-27-23(25)15-21-13-14-24(16-19-9-5-3-6-10-19)22(21)18-26-17-20-11-7-4-8-12-20/h3-12,21-22H,2,13-18H2,1H3.
What are the key properties of ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate?
ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate has a molecular weight of 367.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 100966203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).