benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate

C14H18FNO3 — CID 118230294

IUPACbenzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H](F)[C@H](O)C1
InChIInChI=1S/C14H18FNO3/c15-12-7-4-8-16(9-13(12)17)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,17H,4,7-10H2/t12-,13-/m1/s1
InChIKeyIZHHVYFYRXDSAO-CHWSQXEVSA-N
MW267.30 g/mol
LogP2.12
Rot. Bonds2

About benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate

benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate (PubChem CID 118230294) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
PubChem CID118230294
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namebenzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H](F)[C@H](O)C1
InChIInChI=1S/C14H18FNO3/c15-12-7-4-8-16(9-13(12)17)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,17H,4,7-10H2/t12-,13-/m1/s1
InChIKeyIZHHVYFYRXDSAO-CHWSQXEVSA-N
XLogP2.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate (CID 118230294) is benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H](F)[C@H](O)C1.
What is the InChIKey of benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate?
The InChIKey is IZHHVYFYRXDSAO-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18FNO3/c15-12-7-4-8-16(9-13(12)17)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12-13,17H,4,7-10H2/t12-,13-/m1/s1.
What are the key properties of benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate?
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 118230294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).