[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate

C19H20ClFN2O2 — CID 121425502

IUPAC[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1
InChIInChI=1S/C19H20ClFN2O2/c1-23-9-3-6-16(23)12-25-19(24)22-18-8-7-15(21)11-17(18)13-4-2-5-14(20)10-13/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyBNPSXUXRKJIYGW-INIZCTEOSA-N
MW362.83 g/mol
LogP4.79
Rot. Bonds4

About [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate

[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate (PubChem CID 121425502) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
PubChem CID121425502
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
SMILESCN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1
InChIInChI=1S/C19H20ClFN2O2/c1-23-9-3-6-16(23)12-25-19(24)22-18-8-7-15(21)11-17(18)13-4-2-5-14(20)10-13/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyBNPSXUXRKJIYGW-INIZCTEOSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
The IUPAC name of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate (CID 121425502) is [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate is CN1CCC[C@H]1COC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
The InChIKey is BNPSXUXRKJIYGW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-23-9-3-6-16(23)12-25-19(24)22-18-8-7-15(21)11-17(18)13-4-2-5-14(20)10-13/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate?
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate has a molecular weight of 362.83 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 121425502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).