1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

C8H14F3N3O2 — CID 104858914

IUPAC1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCO[C@H]1CNCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-16-6-3-12-2-5(6)14-7(15)13-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H2,13,14,15)/t5?,6-/m0/s1
InChIKeyBTMFGJUBPHPJCW-GDVGLLTNSA-N
MW241.21 g/mol
LogP-0.17
Rot. Bonds3

About 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea

1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 104858914) has the molecular formula C8H14F3N3O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID104858914
Molecular FormulaC8H14F3N3O2
Molecular Weight241.21 g/mol
Exact Mass241.10
IUPAC Name1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESCO[C@H]1CNCC1NC(=O)NCC(F)(F)F
InChIInChI=1S/C8H14F3N3O2/c1-16-6-3-12-2-5(6)14-7(15)13-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H2,13,14,15)/t5?,6-/m0/s1
InChIKeyBTMFGJUBPHPJCW-GDVGLLTNSA-N
XLogP-0.17
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea (CID 104858914) is 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is CO[C@H]1CNCC1NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BTMFGJUBPHPJCW-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H14F3N3O2/c1-16-6-3-12-2-5(6)14-7(15)13-4-8(9,10)11/h5-6,12H,2-4H2,1H3,(H2,13,14,15)/t5?,6-/m0/s1.
What are the key properties of 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 241.21 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methoxypyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 104858914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).