tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate

C11H20FNO3 — CID 124556161

IUPACtert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](F)[C@H](O)C1
InChIInChI=1S/C11H20FNO3/c1-11(2,3)16-10(15)13-6-4-5-8(12)9(14)7-13/h8-9,14H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyKFDVESWNQZBTDH-DTWKUNHWSA-N
MW233.28 g/mol
LogP1.72
Rot. Bonds

About tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate

tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate (PubChem CID 124556161) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
PubChem CID124556161
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Nametert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](F)[C@H](O)C1
InChIInChI=1S/C11H20FNO3/c1-11(2,3)16-10(15)13-6-4-5-8(12)9(14)7-13/h8-9,14H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyKFDVESWNQZBTDH-DTWKUNHWSA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl (3S)-3-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 129353870
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
zinc tert-butyl (3S)-3-methanidylpiperidine-1-carboxylate
CID 152945495
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl (3R)-3-(trifluoromethoxy)piperidine-1-carboxylate
CID 97109495
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate (CID 124556161) is tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](F)[C@H](O)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate?
The InChIKey is KFDVESWNQZBTDH-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H20FNO3/c1-11(2,3)16-10(15)13-6-4-5-8(12)9(14)7-13/h8-9,14H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate?
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate has a molecular weight of 233.28 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 124556161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).