1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea

C18H28N4O2 — CID 129340545

About 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea

1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea (PubChem CID 129340545) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
• PubChem CID: 129340545
• Molecular Formula: C18H28N4O2
• Molecular Weight: 332.45 g/mol
• Exact Mass: 332.22
• IUPAC Name: 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
• SMILES: COC[C@@H](NC(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1)C1CC1
• InChI: InChI=1S/C18H28N4O2/c1-22-9-7-15(17(22)14-4-3-8-19-10-14)11-20-18(23)21-16(12-24-2)13-5-6-13/h3-4,8,10,13,15-17H,5-7,9,11-12H2,1-2H3,(H2,20,21,23)/t15-,16+,17-/m0/s1
• InChIKey: XNHOKXHSDJHUIS-BBWFWOEESA-N
• XLogP: 1.80
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.45
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

The IUPAC name of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea (CID 129340545) is 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea.

What is the SMILES notation for 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

The canonical SMILES for 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea is COC[C@@H](NC(=O)NC[C@@H]1CCN(C)[C@H]1c1cccnc1)C1CC1.

What is the InChIKey of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

The InChIKey is XNHOKXHSDJHUIS-BBWFWOEESA-N. The full InChI is InChI=1S/C18H28N4O2/c1-22-9-7-15(17(22)14-4-3-8-19-10-14)11-20-18(23)21-16(12-24-2)13-5-6-13/h3-4,8,10,13,15-17H,5-7,9,11-12H2,1-2H3,(H2,20,21,23)/t15-,16+,17-/m0/s1.

What are the key properties of 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea?

1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea has a molecular weight of 332.45 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-cyclopropyl-2-methoxyethyl]-3-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 129340545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).