1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

C16H21FN2O4S — CID 97245568

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(Nc1cccc(F)c1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O4S/c17-12-3-1-4-13(9-12)18-16(20)19(10-15-5-2-7-23-15)14-6-8-24(21,22)11-14/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,20)/t14-,15+/m1/s1
InChIKeySICMOZNVDVUPDH-CABCVRRESA-N
MW356.42 g/mol
LogP2.03
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 97245568) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID97245568
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESO=C(Nc1cccc(F)c1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O4S/c17-12-3-1-4-13(9-12)18-16(20)19(10-15-5-2-7-23-15)14-6-8-24(21,22)11-14/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,20)/t14-,15+/m1/s1
InChIKeySICMOZNVDVUPDH-CABCVRRESA-N
XLogP2.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 97245568) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is O=C(Nc1cccc(F)c1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is SICMOZNVDVUPDH-CABCVRRESA-N. The full InChI is InChI=1S/C16H21FN2O4S/c17-12-3-1-4-13(9-12)18-16(20)19(10-15-5-2-7-23-15)14-6-8-24(21,22)11-14/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 356.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97245568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).