[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid

C8H13F3N2O3 — CID 66697937

IUPAC[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)[C@@H]1CNC[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-4(8(9,10)11)13(7(15)16)5-2-12-3-6(5)14/h4-6,12,14H,2-3H2,1H3,(H,15,16)/t4-,5+,6-/m0/s1
InChIKeyRFRABHDGHUKCEH-JKUQZMGJSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds2

About [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid

[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (PubChem CID 66697937) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
PubChem CID66697937
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)[C@@H]1CNC[C@@H]1O)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-4(8(9,10)11)13(7(15)16)5-2-12-3-6(5)14/h4-6,12,14H,2-3H2,1H3,(H,15,16)/t4-,5+,6-/m0/s1
InChIKeyRFRABHDGHUKCEH-JKUQZMGJSA-N
XLogP0.25
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The IUPAC name of [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid (CID 66697937) is [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is C[C@H](N(C(=O)O)[C@@H]1CNC[C@@H]1O)C(F)(F)F.
What is the InChIKey of [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
The InChIKey is RFRABHDGHUKCEH-JKUQZMGJSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-4(8(9,10)11)13(7(15)16)5-2-12-3-6(5)14/h4-6,12,14H,2-3H2,1H3,(H,15,16)/t4-,5+,6-/m0/s1.
What are the key properties of [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid?
[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid has a molecular weight of 242.20 g/mol, XLogP of 0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 66697937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).