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

C20H26FNO4 — CID 70110115

IUPACtert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COc2ccc(F)cc2)CC[C@H]1C#CCCO
InChIInChI=1S/C20H26FNO4/c1-20(2,3)26-19(24)22-16(6-4-5-13-23)9-10-17(22)14-25-18-11-7-15(21)8-12-18/h7-8,11-12,16-17,23H,5,9-10,13-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyGEJGCPMLMAYZGJ-SJORKVTESA-N
MW363.43 g/mol
LogP3.36
Rot. Bonds4

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

tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate (PubChem CID 70110115) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
PubChem CID70110115
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nametert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](COc2ccc(F)cc2)CC[C@H]1C#CCCO
InChIInChI=1S/C20H26FNO4/c1-20(2,3)26-19(24)22-16(6-4-5-13-23)9-10-17(22)14-25-18-11-7-15(21)8-12-18/h7-8,11-12,16-17,23H,5,9-10,13-14H2,1-3H3/t16-,17+/m1/s1
InChIKeyGEJGCPMLMAYZGJ-SJORKVTESA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 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 (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
5-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171338377
tert-butyl (2S,5S)-2-ethynyl-2-[(4-fluorophenoxy)methyl]-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 57226231
tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955019
tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
CID 20737850
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
CID 15471017
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate (CID 70110115) is tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](COc2ccc(F)cc2)CC[C@H]1C#CCCO.
What is the InChIKey of tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is GEJGCPMLMAYZGJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H26FNO4/c1-20(2,3)26-19(24)22-16(6-4-5-13-23)9-10-17(22)14-25-18-11-7-15(21)8-12-18/h7-8,11-12,16-17,23H,5,9-10,13-14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.36, 4 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-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70110115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).