[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid

C21H24ClFN2O2 — CID 121411197

IUPAC[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)N1CC[C@@H](CN(C(=O)O)c2ccccc2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O2/c1-14(2)24-10-9-15(12-24)13-25(21(26)27)20-6-4-3-5-17(20)16-7-8-19(23)18(22)11-16/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeySMMSADRCAGQJLE-OAHLLOKOSA-N
MW390.89 g/mol
LogP5.36
Rot. Bonds5

About [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid

[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411197) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411197
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCC(C)N1CC[C@@H](CN(C(=O)O)c2ccccc2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H24ClFN2O2/c1-14(2)24-10-9-15(12-24)13-25(21(26)27)20-6-4-3-5-17(20)16-7-8-19(23)18(22)11-16/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1
InChIKeySMMSADRCAGQJLE-OAHLLOKOSA-N
XLogP5.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid (CID 121411197) is [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid is CC(C)N1CC[C@@H](CN(C(=O)O)c2ccccc2-c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is SMMSADRCAGQJLE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-14(2)24-10-9-15(12-24)13-25(21(26)27)20-6-4-3-5-17(20)16-7-8-19(23)18(22)11-16/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,26,27)/t15-/m1/s1.
What are the key properties of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid?
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 390.89 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).