[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid

C12H12F3NO3 — CID 146194980

IUPAC[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid
SMILESO=C(O)N[C@H]1CC[C@H](Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C12H12F3NO3/c13-9-4-8(5-10(14)11(9)15)19-7-2-1-6(3-7)16-12(17)18/h4-7,16H,1-3H2,(H,17,18)/t6-,7-/m0/s1
InChIKeyQUMASORXMVXYHG-BQBZGAKWSA-N
MW275.23 g/mol
LogP2.67
Rot. Bonds3

About [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid

[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid (PubChem CID 146194980) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid
PubChem CID146194980
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid
SMILESO=C(O)N[C@H]1CC[C@H](Oc2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C12H12F3NO3/c13-9-4-8(5-10(14)11(9)15)19-7-2-1-6(3-7)16-12(17)18/h4-7,16H,1-3H2,(H,17,18)/t6-,7-/m0/s1
InChIKeyQUMASORXMVXYHG-BQBZGAKWSA-N
XLogP2.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid?
The IUPAC name of [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid (CID 146194980) is [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid is O=C(O)N[C@H]1CC[C@H](Oc2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid?
The InChIKey is QUMASORXMVXYHG-BQBZGAKWSA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-9-4-8(5-10(14)11(9)15)19-7-2-1-6(3-7)16-12(17)18/h4-7,16H,1-3H2,(H,17,18)/t6-,7-/m0/s1.
What are the key properties of [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid?
[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid has a molecular weight of 275.23 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid is sourced from PubChem (CID 146194980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).