methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate

C25H26N2O3 — CID 52935878

IUPACmethyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cc(-c3ccccc3)ccc2NC[C@@H]2CCCN2)c1
InChIInChI=1S/C25H26N2O3/c1-29-25(28)20-9-5-11-22(15-20)30-24-16-19(18-7-3-2-4-8-18)12-13-23(24)27-17-21-10-6-14-26-21/h2-5,7-9,11-13,15-16,21,26-27H,6,10,14,17H2,1H3/t21-/m0/s1
InChIKeyFJAPZRRPQOQECH-NRFANRHFSA-N
MW402.49 g/mol
LogP5.10
Rot. Bonds7

About methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate

methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate (PubChem CID 52935878) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate
PubChem CID52935878
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namemethyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate
SMILESCOC(=O)c1cccc(Oc2cc(-c3ccccc3)ccc2NC[C@@H]2CCCN2)c1
InChIInChI=1S/C25H26N2O3/c1-29-25(28)20-9-5-11-22(15-20)30-24-16-19(18-7-3-2-4-8-18)12-13-23(24)27-17-21-10-6-14-26-21/h2-5,7-9,11-13,15-16,21,26-27H,6,10,14,17H2,1H3/t21-/m0/s1
InChIKeyFJAPZRRPQOQECH-NRFANRHFSA-N
XLogP5.10
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzonitrile
CID 52935661
methyl 3-[[(2S)-pyrrolidin-2-yl]methoxy]benzoate
CID 162750790
2,4-bis(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 66984484
methyl 3-[2-[(2R)-piperidin-2-yl]ethoxy]benzoate
CID 86321177
2-phenoxy-N-(piperidin-2-ylmethyl)aniline
CID 106632819
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
methyl 3-[[(2S)-pyrrolidin-2-yl]methylcarbamoylamino]benzoate;hydrochloride
CID 154900818
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
3-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;hydrochloride
CID 154911098
3-ethoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513246
methyl 3-(2-piperidin-2-ylethoxymethyl)benzoate
CID 82353189
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride
CID 154909146

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate?
The IUPAC name of methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate (CID 52935878) is methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate.
What is the SMILES notation for methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate?
The canonical SMILES for methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate is COC(=O)c1cccc(Oc2cc(-c3ccccc3)ccc2NC[C@@H]2CCCN2)c1.
What is the InChIKey of methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate?
The InChIKey is FJAPZRRPQOQECH-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-29-25(28)20-9-5-11-22(15-20)30-24-16-19(18-7-3-2-4-8-18)12-13-23(24)27-17-21-10-6-14-26-21/h2-5,7-9,11-13,15-16,21,26-27H,6,10,14,17H2,1H3/t21-/m0/s1.
What are the key properties of methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate?
methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate has a molecular weight of 402.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-phenyl-2-[[(2S)-pyrrolidin-2-yl]methylamino]phenoxy]benzoate is sourced from PubChem (CID 52935878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).