(2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine

C22H25NO2 — CID 102016070

IUPAC(2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
SMILESC#CN1[C@@H](COCc2ccccc2)CC[C@@H]1COCc1ccccc1
InChIInChI=1S/C22H25NO2/c1-2-23-21(17-24-15-19-9-5-3-6-10-19)13-14-22(23)18-25-16-20-11-7-4-8-12-20/h1,3-12,21-22H,13-18H2/t21-,22-/m1/s1
InChIKeyFNBINQBPZOFQNK-FGZHOGPDSA-N
MW335.45 g/mol
LogP3.84
Rot. Bonds8

About (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine

(2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine (PubChem CID 102016070) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
PubChem CID102016070
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
SMILESC#CN1[C@@H](COCc2ccccc2)CC[C@@H]1COCc1ccccc1
InChIInChI=1S/C22H25NO2/c1-2-23-21(17-24-15-19-9-5-3-6-10-19)13-14-22(23)18-25-16-20-11-7-4-8-12-20/h1,3-12,21-22H,13-18H2/t21-,22-/m1/s1
InChIKeyFNBINQBPZOFQNK-FGZHOGPDSA-N
XLogP3.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-(2-benzhydryloxyethyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10871388
1-benzyloxy-N,N-diethyl-hexadecan-2-amine
CID 24936445
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
Pyrrolidine, 3-(diphenylmethoxy)-1-methyl-, hydrochloride
CID 201591
3-(Diphenylmethoxy)-1-propylpyrrolidine
CID 3025176
Pyrrolidine, 1-butyl-3-(diphenylmethoxy)-
CID 3025266
1-tert-Butyl-3-(diphenylmethoxy)pyrrolidine--hydrogen chloride (1/1)
CID 3025357
1-Cyclohexyl-3-(diphenylmethoxy)pyrrolidine
CID 3025360
Pyrrolidine, 1-(2-(diphenylmethoxy)ethyl)-
CID 3051680
1-[2-(4-Benzyl-benzyloxy)-ethyl]-pyrrolidine
CID 10732658
1-[2-Benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 70694193
2,3,4-Trimethyl-5-phenyloxazolidine
CID 5322112

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine (CID 102016070) is (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine is C#CN1[C@@H](COCc2ccccc2)CC[C@@H]1COCc1ccccc1.
What is the InChIKey of (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine?
The InChIKey is FNBINQBPZOFQNK-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H25NO2/c1-2-23-21(17-24-15-19-9-5-3-6-10-19)13-14-22(23)18-25-16-20-11-7-4-8-12-20/h1,3-12,21-22H,13-18H2/t21-,22-/m1/s1.
What are the key properties of (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine?
(2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine has a molecular weight of 335.45 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-ethynyl-2,5-bis(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 102016070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).