1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea

C15H23N3O2 — CID 99703649

IUPAC1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea
SMILESCONC(=O)NC[C@]1(C)CCCN1Cc1ccccc1
InChIInChI=1S/C15H23N3O2/c1-15(12-16-14(19)17-20-2)9-6-10-18(15)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H2,16,17,19)/t15-/m0/s1
InChIKeyUURWMCKUXPWKNP-HNNXBMFYSA-N
MW277.37 g/mol
LogP1.90
Rot. Bonds5

About 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea

1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea (PubChem CID 99703649) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea
PubChem CID99703649
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea
SMILESCONC(=O)NC[C@]1(C)CCCN1Cc1ccccc1
InChIInChI=1S/C15H23N3O2/c1-15(12-16-14(19)17-20-2)9-6-10-18(15)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H2,16,17,19)/t15-/m0/s1
InChIKeyUURWMCKUXPWKNP-HNNXBMFYSA-N
XLogP1.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea?
The IUPAC name of 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea (CID 99703649) is 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea.
What is the SMILES notation for 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea?
The canonical SMILES for 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea is CONC(=O)NC[C@]1(C)CCCN1Cc1ccccc1.
What is the InChIKey of 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea?
The InChIKey is UURWMCKUXPWKNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(12-16-14(19)17-20-2)9-6-10-18(15)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3,(H2,16,17,19)/t15-/m0/s1.
What are the key properties of 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea?
1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea has a molecular weight of 277.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-benzyl-2-methylpyrrolidin-2-yl]methyl]-3-methoxyurea is sourced from PubChem (CID 99703649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).