1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea

C18H29N3O2 — CID 95141065

IUPAC1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCOc1ccccc1N1CC[C@H](CNC(=O)N[C@H](C)C(C)C)C1
InChIInChI=1S/C18H29N3O2/c1-13(2)14(3)20-18(22)19-11-15-9-10-21(12-15)16-7-5-6-8-17(16)23-4/h5-8,13-15H,9-12H2,1-4H3,(H2,19,20,22)/t14-,15-/m1/s1
InChIKeyVMYRYURROQOEIJ-HUUCEWRRSA-N
MW319.45 g/mol
LogP2.87
Rot. Bonds6

About 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea

1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea (PubChem CID 95141065) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
PubChem CID95141065
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCOc1ccccc1N1CC[C@H](CNC(=O)N[C@H](C)C(C)C)C1
InChIInChI=1S/C18H29N3O2/c1-13(2)14(3)20-18(22)19-11-15-9-10-21(12-15)16-7-5-6-8-17(16)23-4/h5-8,13-15H,9-12H2,1-4H3,(H2,19,20,22)/t14-,15-/m1/s1
InChIKeyVMYRYURROQOEIJ-HUUCEWRRSA-N
XLogP2.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-heptan-2-yl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 60614251
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86962830
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 125145752
7-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]heptanamide
CID 119870913
3-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119953556
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 167810938
cis-(1R,3S)-3-amino-N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 125135335
(3S)-N-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 52511476

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea (CID 95141065) is 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea is COc1ccccc1N1CC[C@H](CNC(=O)N[C@H](C)C(C)C)C1.
What is the InChIKey of 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
The InChIKey is VMYRYURROQOEIJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)14(3)20-18(22)19-11-15-9-10-21(12-15)16-7-5-6-8-17(16)23-4/h5-8,13-15H,9-12H2,1-4H3,(H2,19,20,22)/t14-,15-/m1/s1.
What are the key properties of 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea?
1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea has a molecular weight of 319.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-[(2R)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 95141065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).