1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea

C16H22FN3O3S — CID 98786570

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@H]1CCN(c2ccc(F)cc2)C1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FN3O3S/c17-13-1-3-15(4-2-13)20-7-5-12(10-20)9-18-16(21)19-14-6-8-24(22,23)11-14/h1-4,12,14H,5-11H2,(H2,18,19,21)/t12-,14+/m1/s1
InChIKeySMTGPBCQWATPCX-OCCSQVGLSA-N
MW355.44 g/mol
LogP1.14
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 98786570) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID98786570
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
SMILESO=C(NC[C@H]1CCN(c2ccc(F)cc2)C1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FN3O3S/c17-13-1-3-15(4-2-13)20-7-5-12(10-20)9-18-16(21)19-14-6-8-24(22,23)11-14/h1-4,12,14H,5-11H2,(H2,18,19,21)/t12-,14+/m1/s1
InChIKeySMTGPBCQWATPCX-OCCSQVGLSA-N
XLogP1.14
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]urea
CID 51717134
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 52537970
1-(1-benzylpiperidin-4-yl)-3-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 95144958
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141402
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618670
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95141495
3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962805
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 52535068
1-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea (CID 98786570) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea is O=C(NC[C@H]1CCN(c2ccc(F)cc2)C1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is SMTGPBCQWATPCX-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H22FN3O3S/c17-13-1-3-15(4-2-13)20-7-5-12(10-20)9-18-16(21)19-14-6-8-24(22,23)11-14/h1-4,12,14H,5-11H2,(H2,18,19,21)/t12-,14+/m1/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 355.44 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 98786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).