[(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate

C14H18FNO4 — CID 175077294

IUPAC[(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate
SMILESC[C@@H](N)c1cc(F)ccc1O[C@H]1CC[C@@H](OC(=O)O)C1
InChIInChI=1S/C14H18FNO4/c1-8(16)12-6-9(15)2-5-13(12)19-10-3-4-11(7-10)20-14(17)18/h2,5-6,8,10-11H,3-4,7,16H2,1H3,(H,17,18)/t8-,10+,11-/m1/s1
InChIKeyVCYKVNXBPQBIQM-DVVUODLYSA-N
MW283.30 g/mol
LogP2.84
Rot. Bonds4

About [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate

[(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate (PubChem CID 175077294) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate
PubChem CID175077294
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name[(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate
SMILESC[C@@H](N)c1cc(F)ccc1O[C@H]1CC[C@@H](OC(=O)O)C1
InChIInChI=1S/C14H18FNO4/c1-8(16)12-6-9(15)2-5-13(12)19-10-3-4-11(7-10)20-14(17)18/h2,5-6,8,10-11H,3-4,7,16H2,1H3,(H,17,18)/t8-,10+,11-/m1/s1
InChIKeyVCYKVNXBPQBIQM-DVVUODLYSA-N
XLogP2.84
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]cyclobutyl]carbamate
CID 153356613
(1S)-1-(2-cycloheptyloxy-5-fluorophenyl)ethanol
CID 82929051
3-amino-2-(2-cyclobutyloxy-5-fluorophenyl)propanoic acid
CID 117385574
(1R)-1-[2-(3,4-dimethylcyclohexyl)oxyphenyl]ethanamine
CID 64744791
1-(2-cyclohexyloxy-4-fluorophenyl)ethanol
CID 63067859
(1S)-1-[5-fluoro-2-(2,2,5,5-tetramethyloxolan-3-yl)oxyphenyl]ethanamine
CID 104940261
(1R)-1-[5-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]ethanamine
CID 29003340
1-[5-fluoro-2-(4-methylpentan-2-yloxy)phenyl]ethanamine
CID 43189068
(1S)-1-[5-chloro-2-(4-methylcyclohexyl)oxyphenyl]ethanamine
CID 78999288
(1S)-1-(5-bromo-2-cycloheptyloxyphenyl)ethanamine
CID 82926734
1-(5-chloro-2-cyclohexyloxyphenyl)ethanamine
CID 62072498
1-(5-bromo-2-cyclohexyloxyphenyl)ethanamine
CID 62369537

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate?
The IUPAC name of [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate (CID 175077294) is [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate.
What is the SMILES notation for [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate?
The canonical SMILES for [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate is C[C@@H](N)c1cc(F)ccc1O[C@H]1CC[C@@H](OC(=O)O)C1.
What is the InChIKey of [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate?
The InChIKey is VCYKVNXBPQBIQM-DVVUODLYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-8(16)12-6-9(15)2-5-13(12)19-10-3-4-11(7-10)20-14(17)18/h2,5-6,8,10-11H,3-4,7,16H2,1H3,(H,17,18)/t8-,10+,11-/m1/s1.
What are the key properties of [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate?
[(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate has a molecular weight of 283.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]cyclopentyl] hydrogen carbonate is sourced from PubChem (CID 175077294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).