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

C8H13F3N2O3 — CID 71015415

IUPAC[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(CO)C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)6(4-14)13-2-1-5(3-13)12-7(15)16/h5-6,12,14H,1-4H2,(H,15,16)
InChIKeyHCKFGCOBKUJVOU-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds3

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

[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (PubChem CID 71015415) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
PubChem CID71015415
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(CO)C(F)(F)F)C1
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)6(4-14)13-2-1-5(3-13)12-7(15)16/h5-6,12,14H,1-4H2,(H,15,16)
InChIKeyHCKFGCOBKUJVOU-UHFFFAOYSA-N
XLogP0.25
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66697937
[(3R,4R)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,1-trifluoropropan-2-yl]carbamic acid
CID 66709174
[(3R,4R)-4-hydroxypyrrolidin-3-yl]-(1,1,1-trifluoropropan-2-yl)carbamic acid
CID 66709175
[(3S)-1-(1,1,1-trifluoropropan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 66709218
tert-butyl (3R,4R)-3-hydroxy-4-[({[(2S)-1,1,1-trifluoropropan-2-yl]oxy}carbonyl)amino]pyrrolidine-1-carboxylate
CID 66709356
Pyrrolidin-3-yl(3,3,3-trifluoropropyl)carbamic acid
CID 67329785
(2S)-1,1,1-trifluoropropan-2-yl [(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamate
CID 68028646
[(3S)-1-(trifluoromethyl)pyrrolidin-3-yl]carbamic acid
CID 68799875
(3S)-3-(3,3,3-trifluoropropylamino)pyrrolidine-1-carboxylic acid
CID 69079942
[1-(1,2,2-Trifluoroethyl)pyrrolidin-3-yl]carbamic acid
CID 70984419
[1-(1,1,1-Trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 71015413
[1-(1,1,3-Trifluoro-3-methoxypropan-2-yl)pyrrolidin-3-yl]carbamic acid
CID 71015414

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid (CID 71015415) is [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(C(CO)C(F)(F)F)C1.
What is the InChIKey of [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is HCKFGCOBKUJVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)6(4-14)13-2-1-5(3-13)12-7(15)16/h5-6,12,14H,1-4H2,(H,15,16).
What are the key properties of [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid?
[1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 242.20 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1-trifluoro-3-hydroxypropan-2-yl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 71015415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).