2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate

C25H30N2O4 — CID 150165105

IUPAC2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
SMILESO=C(OCCOc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H30N2O4/c28-24(27-16-6-9-22(27)19-26-14-4-5-15-26)20-10-12-23(13-11-20)30-17-18-31-25(29)21-7-2-1-3-8-21/h1-3,7-8,10-13,22H,4-6,9,14-19H2/t22-/m0/s1
InChIKeyFIGAVMCEGNAVSB-QFIPXVFZSA-N
MW422.53 g/mol
LogP3.62
Rot. Bonds8

About 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate

2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate (PubChem CID 150165105) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate.

Molecular Properties

Compound Name2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
PubChem CID150165105
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
SMILESO=C(OCCOc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C25H30N2O4/c28-24(27-16-6-9-22(27)19-26-14-4-5-15-26)20-10-12-23(13-11-20)30-17-18-31-25(29)21-7-2-1-3-8-21/h1-3,7-8,10-13,22H,4-6,9,14-19H2/t22-/m0/s1
InChIKeyFIGAVMCEGNAVSB-QFIPXVFZSA-N
XLogP3.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628
[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 11960425
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[4-(pyridin-2-ylmethoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617548
2-(2-phenoxyethoxy)-1-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 94820338
[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 15951067
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate?
The IUPAC name of 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate (CID 150165105) is 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate.
What is the SMILES notation for 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate?
The canonical SMILES for 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate is O=C(OCCOc1ccc(C(=O)N2CCC[C@H]2CN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate?
The InChIKey is FIGAVMCEGNAVSB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-24(27-16-6-9-22(27)19-26-14-4-5-15-26)20-10-12-23(13-11-20)30-17-18-31-25(29)21-7-2-1-3-8-21/h1-3,7-8,10-13,22H,4-6,9,14-19H2/t22-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate?
2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate is sourced from PubChem (CID 150165105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).