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

C14H19ClFN3O2 — CID 98854487

IUPAC1-[[(2S,3S)-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+/m0/s1
InChIKeyXMVQSWQSUBKVTH-GXFFZTMASA-N
MW315.78 g/mol
LogP2.33
Rot. Bonds4

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

1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea (PubChem CID 98854487) has the molecular formula C14H19ClFN3O2 and a molecular weight of 315.78 g/mol. Its IUPAC name is 1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
PubChem CID98854487
Molecular FormulaC14H19ClFN3O2
Molecular Weight315.78 g/mol
Exact Mass315.11
IUPAC Name1-[[(2S,3S)-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+/m0/s1
InChIKeyXMVQSWQSUBKVTH-GXFFZTMASA-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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Related Compounds

1-[[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea
CID 97248752
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-[(2-hydroxycyclopentyl)methyl]urea
CID 154834983
1-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-(3,5-difluorophenyl)urea
CID 146084811
N-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 124776926
6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-N,N-dimethylpyridine-3-carboxamide
CID 133431290
5-bromo-N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 133431261
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133431275
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 133431265
(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-amine
CID 95359042
N-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414624
4-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]-3-nitrobenzonitrile
CID 133431271
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methanesulfonamide
CID 97242249

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
The IUPAC name of 1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea (CID 98854487) is 1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea.
What is the SMILES notation for 1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
The canonical SMILES for 1-[[(2S,3S)-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-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
The InChIKey is XMVQSWQSUBKVTH-GXFFZTMASA-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+/m0/s1.
What are the key properties of 1-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea?
1-[[(2S,3S)-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-[[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methyl]-3-methoxyurea is sourced from PubChem (CID 98854487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).