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

C17H23ClFNO4 — CID 66975186

IUPACtert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)[C@H](CO)C1
InChIInChI=1S/C17H23ClFNO4/c1-17(2,3)24-16(22)20-6-7-23-15(12(9-20)10-21)11-4-5-14(19)13(18)8-11/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKeyGZXNZRHFNISDAY-WFASDCNBSA-N
MW359.83 g/mol
LogP3.40
Rot. Bonds2

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

tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate (PubChem CID 66975186) has the molecular formula C17H23ClFNO4 and a molecular weight of 359.83 g/mol. Its IUPAC name is tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
PubChem CID66975186
Molecular FormulaC17H23ClFNO4
Molecular Weight359.83 g/mol
Exact Mass359.13
IUPAC Nametert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)[C@H](CO)C1
InChIInChI=1S/C17H23ClFNO4/c1-17(2,3)24-16(22)20-6-7-23-15(12(9-20)10-21)11-4-5-14(19)13(18)8-11/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKeyGZXNZRHFNISDAY-WFASDCNBSA-N
XLogP3.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate with MolForge

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Related Compounds

(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181875
Tert-butyl 3-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402089
Tert-butyl 3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 67402360
Tert-butyl 3-(3-chloro-2-fluorophenyl)-3-methoxypyrrolidin-1-carboxylate
CID 86658587
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017388
(R)-tert-butyl 3-((R)-(2-aminoethoxy)(3-chloro-4-fluorophenyl)methyl)piperidine-1-carboxylate
CID 58017391
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(2-(methoxycarbonylamino)ethoxy)methyl)piperidine-1-carboxylate
CID 58017407
tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017414
tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58246917
tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58247009
(R)-tert-butyl 3-((R)-(3-chloro-5-fluorophenyl)(2-(methoxycarbonylamino)ethoxy)methyl)piperidine-1-carboxylate
CID 59201486

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate (CID 66975186) is tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)[C@H](CO)C1.
What is the InChIKey of tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is GZXNZRHFNISDAY-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23ClFNO4/c1-17(2,3)24-16(22)20-6-7-23-15(12(9-20)10-21)11-4-5-14(19)13(18)8-11/h4-5,8,12,15,21H,6-7,9-10H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate?
tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 359.83 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7R)-7-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).