methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate

C21H22N2O3 — CID 22856553

IUPACmethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C21H22N2O3/c1-25-21(24)11-16-10-19(23-13-16)14-26-20-8-6-18(7-9-20)17-4-2-15(12-22)3-5-17/h2-9,16,19,23H,10-11,13-14H2,1H3/t16-,19-/m0/s1
InChIKeyHYUMQGLRRZQEQP-LPHOPBHVSA-N
MW350.42 g/mol
LogP3.15
Rot. Bonds6

About methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate

methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate (PubChem CID 22856553) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
PubChem CID22856553
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CN[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C21H22N2O3/c1-25-21(24)11-16-10-19(23-13-16)14-26-20-8-6-18(7-9-20)17-4-2-15(12-22)3-5-17/h2-9,16,19,23H,10-11,13-14H2,1H3/t16-,19-/m0/s1
InChIKeyHYUMQGLRRZQEQP-LPHOPBHVSA-N
XLogP3.15
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(dimethylcarbamoyl)pyrrolidin-3-yl]acetate
CID 57139424
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(2-methoxy-2-oxoethyl)-2-oxopyrrolidin-3-yl]acetate
CID 57167587
methyl 2-[2-[2-(4-cyanophenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 67809195
methyl 2-[(3S,5S)-5-[[4-(5-cyano-2-pyridinyl)phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57167841
methyl 2-[(3S,5S)-5-[[4-[4-(N'-hydroxycarbamimidoyl)phenyl]phenoxy]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 57247226
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4,4-diphenylbutyl)-2-oxopyrrolidin-3-yl]acetate
CID 57225423
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829
1-[4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]phenyl]propan-1-one
CID 143075313
(2R,4S)-4-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 133114737
dimethyl (3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 139800512
methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate
CID 163370880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate (CID 22856553) is methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate is COC(=O)C[C@H]1CN[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate?
The InChIKey is HYUMQGLRRZQEQP-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-21(24)11-16-10-19(23-13-16)14-26-20-8-6-18(7-9-20)17-4-2-15(12-22)3-5-17/h2-9,16,19,23H,10-11,13-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate?
methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate has a molecular weight of 350.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,5S)-5-[[4-(4-cyanophenyl)phenoxy]methyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 22856553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).