[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid

C6H9F3N2O2 — CID 68799875

IUPAC[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)11-2-1-4(3-11)10-5(12)13/h4,10H,1-3H2,(H,12,13)/t4-/m0/s1
InChIKeyNXIJDAUBJLVHGK-BYPYZUCNSA-N
MW198.14 g/mol
LogP0.85
Rot. Bonds1

About [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid

[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 68799875) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID68799875
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Name[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1CCN(C(F)(F)F)C1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)11-2-1-4(3-11)10-5(12)13/h4,10H,1-3H2,(H,12,13)/t4-/m0/s1
InChIKeyNXIJDAUBJLVHGK-BYPYZUCNSA-N
XLogP0.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid (CID 68799875) is [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid is O=C(O)N[C@H]1CCN(C(F)(F)F)C1.
What is the InChIKey of [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is NXIJDAUBJLVHGK-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c7-6(8,9)11-2-1-4(3-11)10-5(12)13/h4,10H,1-3H2,(H,12,13)/t4-/m0/s1.
What are the key properties of [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid?
[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 198.14 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68799875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).