tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate

C20H26FNO4 — CID 57226231

IUPACtert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESC#C[C@]1(COc2ccc(F)cc2)CC[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO4/c1-5-20(14-25-17-8-6-15(21)7-9-17)12-10-16(11-13-23)22(20)18(24)26-19(2,3)4/h1,6-9,16,23H,10-14H2,2-4H3/t16-,20+/m0/s1
InChIKeySWXRDQANZTZNFA-OXJNMPFZSA-N
MW363.43 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate (PubChem CID 57226231) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
PubChem CID57226231
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nametert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
SMILESC#C[C@]1(COc2ccc(F)cc2)CC[C@@H](CCO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H26FNO4/c1-5-20(14-25-17-8-6-15(21)7-9-17)12-10-16(11-13-23)22(20)18(24)26-19(2,3)4/h1,6-9,16,23H,10-14H2,2-4H3/t16-,20+/m0/s1
InChIKeySWXRDQANZTZNFA-OXJNMPFZSA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 70110115
tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955019
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154623415
tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate
CID 142989267
tert-butyl 1-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140989394
tert-butyl 5-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 154927655
tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate
CID 139917494
tert-butyl 5-(hydroxymethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 70949192
tert-butyl (2R)-2-(2-hydroxyethyl)azetidine-1-carboxylate
CID 58617998
tert-butyl (2R)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 177223139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate (CID 57226231) is tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate is C#C[C@]1(COc2ccc(F)cc2)CC[C@@H](CCO)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is SWXRDQANZTZNFA-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-5-20(14-25-17-8-6-15(21)7-9-17)12-10-16(11-13-23)22(20)18(24)26-19(2,3)4/h1,6-9,16,23H,10-14H2,2-4H3/t16-,20+/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57226231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).