tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol

C54H78F2IN3O12 — CID 160785842

IUPACtert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol
SMILESC#C[C@H](CC)NC(=O)OC(C)(C)C.CC[C@H](C#Cc1c(F)cccc1OCCO)NC(=O)OC(C)(C)C.CC[C@H](CCc1ccccc1OCCO)NC(=O)OC(C)(C)C.OCCOc1cccc(F)c1I
InChIInChI=1S/C18H24FNO4.C18H29NO4.C10H17NO2.C8H8FIO2/c1-5-13(20-17(22)24-18(2,3)4)9-10-14-15(19)7-6-8-16(14)23-12-11-21;1-5-15(19-17(21)23-18(2,3)4)11-10-14-8-6-7-9-16(14)22-13-12-20;1-6-8(7-2)11-9(12)13-10(3,4)5;9-6-2-1-3-7(8(6)10)12-5-4-11/h6-8,13,21H,5,11-12H2,1-4H3,(H,20,22);6-9,15,20H,5,10-13H2,1-4H3,(H,19,21);1,8H,7H2,2-5H3,(H,11,12);1-3,11H,4-5H2/t13-;15-;8-;/m111./s1
InChIKeySBESHTREYYGGHE-SYZMOLQOSA-N
MW1126.13 g/mol
LogP9.87
Rot. Bonds18

About tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol

tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol (PubChem CID 160785842) has the molecular formula C54H78F2IN3O12 and a molecular weight of 1126.13 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol
PubChem CID160785842
Molecular FormulaC54H78F2IN3O12
Molecular Weight1126.13 g/mol
Exact Mass1125.46
IUPAC Nametert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol
SMILESC#C[C@H](CC)NC(=O)OC(C)(C)C.CC[C@H](C#Cc1c(F)cccc1OCCO)NC(=O)OC(C)(C)C.CC[C@H](CCc1ccccc1OCCO)NC(=O)OC(C)(C)C.OCCOc1cccc(F)c1I
InChIInChI=1S/C18H24FNO4.C18H29NO4.C10H17NO2.C8H8FIO2/c1-5-13(20-17(22)24-18(2,3)4)9-10-14-15(19)7-6-8-16(14)23-12-11-21;1-5-15(19-17(21)23-18(2,3)4)11-10-14-8-6-7-9-16(14)22-13-12-20;1-6-8(7-2)11-9(12)13-10(3,4)5;9-6-2-1-3-7(8(6)10)12-5-4-11/h6-8,13,21H,5,11-12H2,1-4H3,(H,20,22);6-9,15,20H,5,10-13H2,1-4H3,(H,19,21);1,8H,7H2,2-5H3,(H,11,12);1-3,11H,4-5H2/t13-;15-;8-;/m111./s1
InChIKeySBESHTREYYGGHE-SYZMOLQOSA-N
XLogP9.87
TPSA203.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001126.13
LogP ≤ 59.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol?
The IUPAC name of tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol (CID 160785842) is tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol is C#C[C@H](CC)NC(=O)OC(C)(C)C.CC[C@H](C#Cc1c(F)cccc1OCCO)NC(=O)OC(C)(C)C.CC[C@H](CCc1ccccc1OCCO)NC(=O)OC(C)(C)C.OCCOc1cccc(F)c1I.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol?
The InChIKey is SBESHTREYYGGHE-SYZMOLQOSA-N. The full InChI is InChI=1S/C18H24FNO4.C18H29NO4.C10H17NO2.C8H8FIO2/c1-5-13(20-17(22)24-18(2,3)4)9-10-14-15(19)7-6-8-16(14)23-12-11-21;1-5-15(19-17(21)23-18(2,3)4)11-10-14-8-6-7-9-16(14)22-13-12-20;1-6-8(7-2)11-9(12)13-10(3,4)5;9-6-2-1-3-7(8(6)10)12-5-4-11/h6-8,13,21H,5,11-12H2,1-4H3,(H,20,22);6-9,15,20H,5,10-13H2,1-4H3,(H,19,21);1,8H,7H2,2-5H3,(H,11,12);1-3,11H,4-5H2/t13-;15-;8-;/m111./s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol?
tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol has a molecular weight of 1126.13 g/mol, XLogP of 9.87, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-fluoro-6-(2-hydroxyethoxy)phenyl]pent-1-yn-3-yl]carbamate;tert-butyl N-[(3R)-1-[2-(2-hydroxyethoxy)phenyl]pentan-3-yl]carbamate;tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate;2-(3-fluoro-2-iodophenoxy)ethanol is sourced from PubChem (CID 160785842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).