tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate

C20H26FNO4 — CID 139917494

IUPACtert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate
SMILESC#CN1[C@H](CCO)CC[C@H]1COc1cccc(C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C20H26FNO4/c1-5-22-14(11-12-23)9-10-15(22)13-25-17-8-6-7-16(18(17)21)19(24)26-20(2,3)4/h1,6-8,14-15,23H,9-13H2,2-4H3/t14-,15-/m0/s1
InChIKeyXQJFNOKAXNUVHZ-GJZGRUSLSA-N
MW363.43 g/mol
LogP2.97
Rot. Bonds6

About tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate

tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate (PubChem CID 139917494) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate
PubChem CID139917494
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nametert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate
SMILESC#CN1[C@H](CCO)CC[C@H]1COc1cccc(C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C20H26FNO4/c1-5-22-14(11-12-23)9-10-15(22)13-25-17-8-6-7-16(18(17)21)19(24)26-20(2,3)4/h1,6-8,14-15,23H,9-13H2,2-4H3/t14-,15-/m0/s1
InChIKeyXQJFNOKAXNUVHZ-GJZGRUSLSA-N
XLogP2.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-({1-[(Tert-butoxy)carbonyl]pyrrolidin-3-yl}oxy)benzoic acid
CID 22291136
1-Pyrrolidin-1-ylpropan-2-yl 3-methoxybenzoate
CID 650671
3-[2-[3-(Oxolan-3-yl)azepan-1-yl]ethoxy]benzoic acid
CID 138021501
(2S,4S)-1-(tert-Butoxycarbonyl)-4-(4-fluoro-3-methylphenoxy)-2-pyrrolidinecarboxylic acid
CID 54775610
Ethyl 4-fluoro-3-(3-morpholin-4-ylpropoxy)benzoate
CID 59198202
Ethyl 3-{[2-(3,3-difluoro-1-pyrrolidinyl)ethyl]oxy}benzoate
CID 67974069
3-{[2-(3,3-Difluoro-1-pyrrolidinyl)ethyl]oxy}benzoic acid
CID 67974246
3-({2-[(3R)-3-fluoro-1-pyrrolidinyl]ethyl}oxy)benzoic acid
CID 67974870
ethyl 3-({2-[(3R)-3-fluoro-1-pyrrolidinyl]ethyl}oxy)benzoate
CID 67974918
tert-butyl (1S,5R)-3-(3-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661600
tert-butyl (1S,5R)-3-(2-fluoro-5-methoxycarbonylphenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661626
tert-butyl (1S,5R)-3-(3-ethoxycarbonyl-4-fluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate?
The IUPAC name of tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate (CID 139917494) is tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate is C#CN1[C@H](CCO)CC[C@H]1COc1cccc(C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate?
The InChIKey is XQJFNOKAXNUVHZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-5-22-14(11-12-23)9-10-15(22)13-25-17-8-6-7-16(18(17)21)19(24)26-20(2,3)4/h1,6-8,14-15,23H,9-13H2,2-4H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate?
tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate has a molecular weight of 363.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,5S)-1-ethynyl-5-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 139917494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).