1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea

C8H14F3N3O2 — CID 104858916

IUPAC1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C8H14F3N3O2/c1-14(5-2-12-3-6(5)15)7(16)13-4-8(9,10)11/h5-6,12,15H,2-4H2,1H3,(H,13,16)/t5-,6-/m1/s1
InChIKeyIAVWMZJZQVHCKG-PHDIDXHHSA-N
MW241.21 g/mol
LogP-0.48
Rot. Bonds2

About 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea

1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858916) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858916
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC Name1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C(=O)NCC(F)(F)F)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C8H14F3N3O2/c1-14(5-2-12-3-6(5)15)7(16)13-4-8(9,10)11/h5-6,12,15H,2-4H2,1H3,(H,13,16)/t5-,6-/m1/s1
InChIKeyIAVWMZJZQVHCKG-PHDIDXHHSA-N
XLogP-0.48
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-0.48
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
(2S)-1,1,1-trifluoropropan-2-yl [(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamate
CID 68028646
(3R,4R)-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 89695507
[(3R,4R)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,3-trifluoropropan-2-yl]carbamic acid
CID 89883181
[(3R,4S)-4-hydroxypyrrolidin-3-yl]-[(2S)-1,1,3-trifluoropropan-2-yl]carbamic acid
CID 89883182
[(3R,4R)-4-hydroxypyrrolidin-3-yl]-(1,1,3-trifluoropropan-2-yl)carbamic acid
CID 89883183
(3R,4R)-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxymethylamino]pyrrolidine-1-carboxylic acid
CID 89883197
(3R,4R)-3-fluoro-4-hydroxy-N-methylpyrrolidine-1-carboxamide
CID 122536269
(3S,4S)-3-fluoro-4-hydroxy-N-methylpyrrolidine-1-carboxamide
CID 122536272
(3S,4S)-3-fluoro-4-hydroxy-N-propan-2-ylpyrrolidine-1-carboxamide
CID 138583447

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea (CID 104858916) is 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea is CN(C(=O)NCC(F)(F)F)[C@@H]1CNC[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IAVWMZJZQVHCKG-PHDIDXHHSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-14(5-2-12-3-6(5)15)7(16)13-4-8(9,10)11/h5-6,12,15H,2-4H2,1H3,(H,13,16)/t5-,6-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea?
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 241.21 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).