(6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid

C18H22Cl2F3NO4 — CID 66975783

IUPAC(6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](C(O)C(F)(F)F)[C@H](c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C18H22Cl2F3NO4/c1-17(2,3)13-8-24(16(26)27)7-10(15(25)18(21,22)23)14(28-13)9-4-5-11(19)12(20)6-9/h4-6,10,13-15,25H,7-8H2,1-3H3,(H,26,27)/t10-,13?,14+,15?/m1/s1
InChIKeyVYFBTJPKYFKEPY-UOXCHTLHSA-N
MW444.28 g/mol
LogP5.00
Rot. Bonds2

About (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid

(6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975783) has the molecular formula C18H22Cl2F3NO4 and a molecular weight of 444.28 g/mol. Its IUPAC name is (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66975783
Molecular FormulaC18H22Cl2F3NO4
Molecular Weight444.28 g/mol
Exact Mass443.09
IUPAC Name(6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](C(O)C(F)(F)F)[C@H](c2ccc(Cl)c(Cl)c2)O1
InChIInChI=1S/C18H22Cl2F3NO4/c1-17(2,3)13-8-24(16(26)27)7-10(15(25)18(21,22)23)14(28-13)9-4-5-11(19)12(20)6-9/h4-6,10,13-15,25H,7-8H2,1-3H3,(H,26,27)/t10-,13?,14+,15?/m1/s1
InChIKeyVYFBTJPKYFKEPY-UOXCHTLHSA-N
XLogP5.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66975670
[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66976612
[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 89838713
[(6S,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 122181873
tert-butyl (6RS,7SR)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 66975040
(6R,7R)-6-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66975128
tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 66975186
(6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 66975187
tert-butyl (6S,7R)-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 66975535
tert-butyl (6S,7R)-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylate
CID 66975536
tert-butyl (6RS,7SR)-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 66975800
2-Tert-butyl-7-(4-chloro-3-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
CID 66975803

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid (CID 66975783) is (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](C(O)C(F)(F)F)[C@H](c2ccc(Cl)c(Cl)c2)O1.
What is the InChIKey of (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is VYFBTJPKYFKEPY-UOXCHTLHSA-N. The full InChI is InChI=1S/C18H22Cl2F3NO4/c1-17(2,3)13-8-24(16(26)27)7-10(15(25)18(21,22)23)14(28-13)9-4-5-11(19)12(20)6-9/h4-6,10,13-15,25H,7-8H2,1-3H3,(H,26,27)/t10-,13?,14+,15?/m1/s1.
What are the key properties of (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid?
(6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 444.28 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-2-tert-butyl-7-(3,4-dichlorophenyl)-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).