tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate

C11H18FNO3 — CID 124523417

IUPACtert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@@H](F)CC1
InChIInChI=1S/C11H18FNO3/c1-11(2,3)16-10(15)13-6-4-8(12)9(14)5-7-13/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyLZHBAHCTFZSVFE-QMMMGPOBSA-N
MW231.27 g/mol
LogP1.92
Rot. Bonds

About tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate

tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate (PubChem CID 124523417) has the molecular formula C11H18FNO3 and a molecular weight of 231.27 g/mol. Its IUPAC name is tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
PubChem CID124523417
Molecular FormulaC11H18FNO3
Molecular Weight231.27 g/mol
Exact Mass231.13
IUPAC Nametert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@@H](F)CC1
InChIInChI=1S/C11H18FNO3/c1-11(2,3)16-10(15)13-6-4-8(12)9(14)5-7-13/h8H,4-7H2,1-3H3/t8-/m0/s1
InChIKeyLZHBAHCTFZSVFE-QMMMGPOBSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-methyl-5-oxoazepane-1-carboxylate;hydrochloride
CID 133062275
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-oxo-3-trimethylsilylpiperidine-1-carboxylate
CID 146158103
tert-butyl (3R)-3-[(1R)-1-hydroxy-2-methylpropyl]-4-oxopiperidine-1-carboxylate
CID 11975533
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl (3R)-3-methoxy-4-oxopiperidine-1-carboxylate
CID 86318470
tert-butyl (3R)-3-cyclopentyl-4-oxopiperidine-1-carboxylate
CID 124601624
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate (CID 124523417) is tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)[C@@H](F)CC1.
What is the InChIKey of tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate?
The InChIKey is LZHBAHCTFZSVFE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18FNO3/c1-11(2,3)16-10(15)13-6-4-8(12)9(14)5-7-13/h8H,4-7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate?
tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate has a molecular weight of 231.27 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-fluoro-5-oxoazepane-1-carboxylate is sourced from PubChem (CID 124523417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).