tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate

C19H26ClFN2O4 — CID 66976139

IUPACtert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H26ClFN2O4/c1-12(24)22-10-14-11-23(18(25)27-19(2,3)4)7-8-26-17(14)13-5-6-15(20)16(21)9-13/h5-6,9,14,17H,7-8,10-11H2,1-4H3,(H,22,24)/t14-,17+/m1/s1
InChIKeyNQPNGFUUWKUDNQ-PBHICJAKSA-N
MW400.88 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66976139) has the molecular formula C19H26ClFN2O4 and a molecular weight of 400.88 g/mol. Its IUPAC name is tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID66976139
Molecular FormulaC19H26ClFN2O4
Molecular Weight400.88 g/mol
Exact Mass400.16
IUPAC Nametert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H26ClFN2O4/c1-12(24)22-10-14-11-23(18(25)27-19(2,3)4)7-8-26-17(14)13-5-6-15(20)16(21)9-13/h5-6,9,14,17H,7-8,10-11H2,1-4H3,(H,22,24)/t14-,17+/m1/s1
InChIKeyNQPNGFUUWKUDNQ-PBHICJAKSA-N
XLogP3.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (CID 66976139) is tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is CC(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is NQPNGFUUWKUDNQ-PBHICJAKSA-N. The full InChI is InChI=1S/C19H26ClFN2O4/c1-12(24)22-10-14-11-23(18(25)27-19(2,3)4)7-8-26-17(14)13-5-6-15(20)16(21)9-13/h5-6,9,14,17H,7-8,10-11H2,1-4H3,(H,22,24)/t14-,17+/m1/s1.
What are the key properties of tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 400.88 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66976139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).