[1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid

C9H15F3N2O3 — CID 71015414

IUPAC[1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCOC(F)C(C(F)F)N1CCC(NC(=O)O)C1
InChIInChI=1S/C9H15F3N2O3/c1-17-8(12)6(7(10)11)14-3-2-5(4-14)13-9(15)16/h5-8,13H,2-4H2,1H3,(H,15,16)
InChIKeyPQSUZVRWWNEKST-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.90
Rot. Bonds5

About [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid

[1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 71015414) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID71015414
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name[1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESCOC(F)C(C(F)F)N1CCC(NC(=O)O)C1
InChIInChI=1S/C9H15F3N2O3/c1-17-8(12)6(7(10)11)14-3-2-5(4-14)13-9(15)16/h5-8,13H,2-4H2,1H3,(H,15,16)
InChIKeyPQSUZVRWWNEKST-UHFFFAOYSA-N
XLogP0.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (CID 71015414) is [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is COC(F)C(C(F)F)N1CCC(NC(=O)O)C1.
What is the InChIKey of [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is PQSUZVRWWNEKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-17-8(12)6(7(10)11)14-3-2-5(4-14)13-9(15)16/h5-8,13H,2-4H2,1H3,(H,15,16).
What are the key properties of [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
[1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 256.22 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,3-trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71015414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).