tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate

C17H24ClFN2O3 — CID 66975439

IUPACtert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@](CN)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H24ClFN2O3/c1-16(2,3)24-15(22)21-7-6-17(11-20,23-9-8-21)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9,11,20H2,1-3H3/t17-/m1/s1
InChIKeySKIQHBKVFSNBNK-QGZVFWFLSA-N
MW358.84 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate

tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975439) has the molecular formula C17H24ClFN2O3 and a molecular weight of 358.84 g/mol. Its IUPAC name is tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975439
Molecular FormulaC17H24ClFN2O3
Molecular Weight358.84 g/mol
Exact Mass358.15
IUPAC Nametert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@](CN)(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H24ClFN2O3/c1-16(2,3)24-15(22)21-7-6-17(11-20,23-9-8-21)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9,11,20H2,1-3H3/t17-/m1/s1
InChIKeySKIQHBKVFSNBNK-QGZVFWFLSA-N
XLogP3.29
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate (CID 66975439) is tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@](CN)(c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is SKIQHBKVFSNBNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24ClFN2O3/c1-16(2,3)24-15(22)21-7-6-17(11-20,23-9-8-21)12-4-5-13(18)14(19)10-12/h4-5,10H,6-9,11,20H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 358.84 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).