[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

C19H20Cl2N2O2 — CID 121411498

IUPAC[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@@H](CN(C(=O)O)c2ccc(Cl)cc2-c2cccc(Cl)c2)C1
InChIInChI=1S/C19H20Cl2N2O2/c1-22-8-7-13(11-22)12-23(19(24)25)18-6-5-16(21)10-17(18)14-3-2-4-15(20)9-14/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyFAFYMQNMDNOEPL-CYBMUJFWSA-N
MW379.29 g/mol
LogP5.10
Rot. Bonds4

About [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411498) has the molecular formula C19H20Cl2N2O2 and a molecular weight of 379.29 g/mol. Its IUPAC name is [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411498
Molecular FormulaC19H20Cl2N2O2
Molecular Weight379.29 g/mol
Exact Mass378.09
IUPAC Name[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@@H](CN(C(=O)O)c2ccc(Cl)cc2-c2cccc(Cl)c2)C1
InChIInChI=1S/C19H20Cl2N2O2/c1-22-8-7-13(11-22)12-23(19(24)25)18-6-5-16(21)10-17(18)14-3-2-4-15(20)9-14/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25)/t13-/m1/s1
InChIKeyFAFYMQNMDNOEPL-CYBMUJFWSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (CID 121411498) is [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is CN1CC[C@@H](CN(C(=O)O)c2ccc(Cl)cc2-c2cccc(Cl)c2)C1.
What is the InChIKey of [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is FAFYMQNMDNOEPL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2/c1-22-8-7-13(11-22)12-23(19(24)25)18-6-5-16(21)10-17(18)14-3-2-4-15(20)9-14/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,24,25)/t13-/m1/s1.
What are the key properties of [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
[4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 379.29 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(3-chlorophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).