1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea

C13H23F3N2O3S — CID 97340675

IUPAC1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCC(C)(C)C[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3S/c1-12(2,3)6-10(13(14,15)16)18-11(19)17-7-9-4-5-22(20,21)8-9/h9-10H,4-8H2,1-3H3,(H2,17,18,19)/t9-,10-/m1/s1
InChIKeyLHUACVWTPPRPHT-NXEZZACHSA-N
MW344.40 g/mol
LogP2.09
Rot. Bonds4

About 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (PubChem CID 97340675) has the molecular formula C13H23F3N2O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
PubChem CID97340675
Molecular FormulaC13H23F3N2O3S
Molecular Weight344.40 g/mol
Exact Mass344.14
IUPAC Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
SMILESCC(C)(C)C[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3S/c1-12(2,3)6-10(13(14,15)16)18-11(19)17-7-9-4-5-22(20,21)8-9/h9-10H,4-8H2,1-3H3,(H2,17,18,19)/t9-,10-/m1/s1
InChIKeyLHUACVWTPPRPHT-NXEZZACHSA-N
XLogP2.09
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea (CID 97340675) is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea.
What is the SMILES notation for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The canonical SMILES for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is CC(C)(C)C[C@@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)C(F)(F)F.
What is the InChIKey of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
The InChIKey is LHUACVWTPPRPHT-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23F3N2O3S/c1-12(2,3)6-10(13(14,15)16)18-11(19)17-7-9-4-5-22(20,21)8-9/h9-10H,4-8H2,1-3H3,(H2,17,18,19)/t9-,10-/m1/s1.
What are the key properties of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea?
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea has a molecular weight of 344.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2R)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea is sourced from PubChem (CID 97340675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).