[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid

C19H23ClFN2O6P — CID 138693940

IUPAC[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid
SMILESCN1CC[C@@H](OC(=O)N(C)c2ccccc2-c2ccc(F)c(Cl)c2)C1.O=P(O)(O)O
InChIInChI=1S/C19H20ClFN2O2.H3O4P/c1-22-10-9-14(12-22)25-19(24)23(2)18-6-4-3-5-15(18)13-7-8-17(21)16(20)11-13;1-5(2,3)4/h3-8,11,14H,9-10,12H2,1-2H3;(H3,1,2,3,4)/t14-;/m1./s1
InChIKeyLFRJYAGUOTXTND-PFEQFJNWSA-N
MW460.83 g/mol
LogP3.49
Rot. Bonds3

About [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid

[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid (PubChem CID 138693940) has the molecular formula C19H23ClFN2O6P and a molecular weight of 460.83 g/mol. Its IUPAC name is [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid.

Molecular Properties

Compound Name[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid
PubChem CID138693940
Molecular FormulaC19H23ClFN2O6P
Molecular Weight460.83 g/mol
Exact Mass460.10
IUPAC Name[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid
SMILESCN1CC[C@@H](OC(=O)N(C)c2ccccc2-c2ccc(F)c(Cl)c2)C1.O=P(O)(O)O
InChIInChI=1S/C19H20ClFN2O2.H3O4P/c1-22-10-9-14(12-22)25-19(24)23(2)18-6-4-3-5-15(18)13-7-8-17(21)16(20)11-13;1-5(2,3)4/h3-8,11,14H,9-10,12H2,1-2H3;(H3,1,2,3,4)/t14-;/m1./s1
InChIKeyLFRJYAGUOTXTND-PFEQFJNWSA-N
XLogP3.49
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-fluorophenyl)phenyl]-N-methylcarbamate
CID 140725174
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411246
[(3S)-1-methylpyrrolidin-3-yl] N-[2-(3,5-dichlorophenyl)-4-fluorophenyl]-N-methylcarbamate
CID 140725176
[2-(3-chloro-5-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411224
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
[2-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamic acid
CID 121411500
[2-[3-chloro-5-(trifluoromethyl)phenyl]phenyl]-[(1-methylpyrrolidin-3-yl)methyl]carbamic acid
CID 121411336
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
[(3R)-1-ethylpyrrolidin-3-yl]methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 121425475
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
(1-propan-2-ylpyrrolidin-3-yl)methyl N-[2-(3-chloro-4-fluorophenyl)phenyl]carbamate
CID 144785480
[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 121411288

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid?
The IUPAC name of [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid (CID 138693940) is [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid.
What is the SMILES notation for [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid?
The canonical SMILES for [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid is CN1CC[C@@H](OC(=O)N(C)c2ccccc2-c2ccc(F)c(Cl)c2)C1.O=P(O)(O)O.
What is the InChIKey of [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid?
The InChIKey is LFRJYAGUOTXTND-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H20ClFN2O2.H3O4P/c1-22-10-9-14(12-22)25-19(24)23(2)18-6-4-3-5-15(18)13-7-8-17(21)16(20)11-13;1-5(2,3)4/h3-8,11,14H,9-10,12H2,1-2H3;(H3,1,2,3,4)/t14-;/m1./s1.
What are the key properties of [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid?
[(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid has a molecular weight of 460.83 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpyrrolidin-3-yl] N-[2-(3-chloro-4-fluorophenyl)phenyl]-N-methylcarbamate;phosphoric acid is sourced from PubChem (CID 138693940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).