1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea

C14H19ClFN3O2 — CID 97248752

IUPAC1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
SMILESCONC(=O)NC[C@H]1CCN(C)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H19ClFN3O2/c1-19-6-5-10(8-17-14(20)18-21-2)13(19)9-3-4-11(15)12(16)7-9/h3-4,7,10,13H,5-6,8H2,1-2H3,(H2,17,18,20)/t10-,13+/m1/s1
InChIKeyXMVQSWQSUBKVTH-MFKMUULPSA-N
MW315.78 g/mol
LogP2.33
Rot. Bonds4

About 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea

1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea (PubChem CID 97248752) has the molecular formula C14H19ClFN3O2 and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
PubChem CID97248752
Molecular FormulaC14H19ClFN3O2
Molecular Weight315.78 g/mol
Exact Mass315.11
IUPAC Name1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
SMILESCONC(=O)NC[C@H]1CCN(C)[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H19ClFN3O2/c1-19-6-5-10(8-17-14(20)18-21-2)13(19)9-3-4-11(15)12(16)7-9/h3-4,7,10,13H,5-6,8H2,1-2H3,(H2,17,18,20)/t10-,13+/m1/s1
InChIKeyXMVQSWQSUBKVTH-MFKMUULPSA-N
XLogP2.33
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.33
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-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
The IUPAC name of 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea (CID 97248752) is 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea.
What is the SMILES notation for 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
The canonical SMILES for 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea is CONC(=O)NC[C@H]1CCN(C)[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
The InChIKey is XMVQSWQSUBKVTH-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19ClFN3O2/c1-19-6-5-10(8-17-14(20)18-21-2)13(19)9-3-4-11(15)12(16)7-9/h3-4,7,10,13H,5-6,8H2,1-2H3,(H2,17,18,20)/t10-,13+/m1/s1.
What are the key properties of 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea has a molecular weight of 315.78 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea is sourced from PubChem (CID 97248752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).