1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea

C13H19N3O2 — CID 43596820

IUPAC1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)[C@@H]2CNC[C@H]2O)c1
InChIInChI=1S/C13H19N3O2/c1-9-4-3-5-10(6-9)15-13(18)16(2)11-7-14-8-12(11)17/h3-6,11-12,14,17H,7-8H2,1-2H3,(H,15,18)/t11-,12-/m1/s1
InChIKeyGXIFSGJOQOFOBA-VXGBXAGGSA-N
MW249.31 g/mol
LogP0.79
Rot. Bonds2

About 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea

1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea (PubChem CID 43596820) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea
PubChem CID43596820
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(C)[C@@H]2CNC[C@H]2O)c1
InChIInChI=1S/C13H19N3O2/c1-9-4-3-5-10(6-9)15-13(18)16(2)11-7-14-8-12(11)17/h3-6,11-12,14,17H,7-8H2,1-2H3,(H,15,18)/t11-,12-/m1/s1
InChIKeyGXIFSGJOQOFOBA-VXGBXAGGSA-N
XLogP0.79
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-methyl-3-(3-methylphenyl)-1-(2-oxo-2-piperazin-1-ylethyl)urea
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CID 61350070
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)-1-methylurea
CID 99635550
1-butyl-1-methyl-3-(3-methylphenyl)urea
CID 5220454
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CID 102633134

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea (CID 43596820) is 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(C)[C@@H]2CNC[C@H]2O)c1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea?
The InChIKey is GXIFSGJOQOFOBA-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-4-3-5-10(6-9)15-13(18)16(2)11-7-14-8-12(11)17/h3-6,11-12,14,17H,7-8H2,1-2H3,(H,15,18)/t11-,12-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea?
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea has a molecular weight of 249.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 43596820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).