(6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid

C17H23ClFNO4 — CID 66975187

IUPAC(6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CO)[C@H](c2ccc(F)c(Cl)c2)O1
InChIInChI=1S/C17H23ClFNO4/c1-17(2,3)14-8-20(16(22)23)7-11(9-21)15(24-14)10-4-5-13(19)12(18)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)/t11-,14?,15-/m0/s1
InChIKeyCPORYZOPAXWPAD-NGKXAEKTSA-N
MW359.83 g/mol
LogP3.55
Rot. Bonds2

About (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid

(6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (PubChem CID 66975187) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
PubChem CID66975187
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Name(6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid
SMILESCC(C)(C)C1CN(C(=O)O)C[C@@H](CO)[C@H](c2ccc(F)c(Cl)c2)O1
InChIInChI=1S/C17H23ClFNO4/c1-17(2,3)14-8-20(16(22)23)7-11(9-21)15(24-14)10-4-5-13(19)12(18)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)/t11-,14?,15-/m0/s1
InChIKeyCPORYZOPAXWPAD-NGKXAEKTSA-N
XLogP3.55
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid (CID 66975187) is (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is CC(C)(C)C1CN(C(=O)O)C[C@@H](CO)[C@H](c2ccc(F)c(Cl)c2)O1.
What is the InChIKey of (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
The InChIKey is CPORYZOPAXWPAD-NGKXAEKTSA-N. The full InChI is InChI=1S/C17H23ClFNO4/c1-17(2,3)14-8-20(16(22)23)7-11(9-21)15(24-14)10-4-5-13(19)12(18)6-10/h4-6,11,14-15,21H,7-9H2,1-3H3,(H,22,23)/t11-,14?,15-/m0/s1.
What are the key properties of (6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid?
(6S,7R)-2-tert-butyl-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid has a molecular weight of 359.83 g/mol, XLogP of 3.55, 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-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66975187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).