1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

C18H27N3O4S — CID 129367897

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1ccc([C@H](CNC(=O)N[C@@H]2CCS(=O)(=O)C2)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O4S/c1-25-16-6-4-14(5-7-16)17(21-9-2-3-10-21)12-19-18(22)20-15-8-11-26(23,24)13-15/h4-7,15,17H,2-3,8-13H2,1H3,(H2,19,20,22)/t15-,17+/m1/s1
InChIKeyVSZXMWRMPFCCJY-WBVHZDCISA-N
MW381.50 g/mol
LogP1.32
Rot. Bonds6

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (PubChem CID 129367897) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
PubChem CID129367897
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
SMILESCOc1ccc([C@H](CNC(=O)N[C@@H]2CCS(=O)(=O)C2)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O4S/c1-25-16-6-4-14(5-7-16)17(21-9-2-3-10-21)12-19-18(22)20-15-8-11-26(23,24)13-15/h4-7,15,17H,2-3,8-13H2,1H3,(H2,19,20,22)/t15-,17+/m1/s1
InChIKeyVSZXMWRMPFCCJY-WBVHZDCISA-N
XLogP1.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 46398585
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111141626
3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962709
3-(cyclohexylcarbamoylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 16620946
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111140571
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 17448529
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
1-[2-(4-ethoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(oxan-4-yl)urea
CID 110621713
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111142106
3-amino-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 119829578
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea (CID 129367897) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is COc1ccc([C@H](CNC(=O)N[C@@H]2CCS(=O)(=O)C2)N2CCCC2)cc1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is VSZXMWRMPFCCJY-WBVHZDCISA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-25-16-6-4-14(5-7-16)17(21-9-2-3-10-21)12-19-18(22)20-15-8-11-26(23,24)13-15/h4-7,15,17H,2-3,8-13H2,1H3,(H2,19,20,22)/t15-,17+/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 381.50 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 129367897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).