[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid

C19H20Cl2N2O2 — CID 121411435

IUPAC[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
SMILESCN1CCC[C@H]1CN(C(=O)O)c1ccccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O2/c1-22-10-4-5-14(22)12-23(19(24)25)18-7-3-2-6-16(18)15-9-8-13(20)11-17(15)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyOMTUTUIAGCRGES-AWEZNQCLSA-N
MW379.29 g/mol
LogP5.24
Rot. Bonds4

About [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid

[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid (PubChem CID 121411435) has the molecular formula C19H20Cl2N2O2 and a molecular weight of 379.29 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
PubChem CID121411435
Molecular FormulaC19H20Cl2N2O2
Molecular Weight379.29 g/mol
Exact Mass378.09
IUPAC Name[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid
SMILESCN1CCC[C@H]1CN(C(=O)O)c1ccccc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N2O2/c1-22-10-4-5-14(22)12-23(19(24)25)18-7-3-2-6-16(18)15-9-8-13(20)11-17(15)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyOMTUTUIAGCRGES-AWEZNQCLSA-N
XLogP5.24
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.29
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The IUPAC name of [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid (CID 121411435) is [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The canonical SMILES for [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid is CN1CCC[C@H]1CN(C(=O)O)c1ccccc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
The InChIKey is OMTUTUIAGCRGES-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2/c1-22-10-4-5-14(22)12-23(19(24)25)18-7-3-2-6-16(18)15-9-8-13(20)11-17(15)21/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid?
[2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid has a molecular weight of 379.29 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)phenyl]-[[(2S)-1-methylpyrrolidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 121411435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).