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

C19H20ClFN2O2 — CID 121411246

IUPAC[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@H](CN(C(=O)O)c2ccccc2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C19H20ClFN2O2/c1-22-9-8-13(11-22)12-23(19(24)25)18-5-3-2-4-15(18)14-6-7-17(21)16(20)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyZCTOZKKJTNSAFX-ZDUSSCGKSA-N
MW362.83 g/mol
LogP4.58
Rot. Bonds4

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

[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411246) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411246
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@H](CN(C(=O)O)c2ccccc2-c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C19H20ClFN2O2/c1-22-9-8-13(11-22)12-23(19(24)25)18-5-3-2-4-15(18)14-6-7-17(21)16(20)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyZCTOZKKJTNSAFX-ZDUSSCGKSA-N
XLogP4.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 121425461
3'',5-Difluoro-
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CID 117852155
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CID 117852171
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CID 121425457

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (CID 121411246) is [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is CN1CC[C@H](CN(C(=O)O)c2ccccc2-c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is ZCTOZKKJTNSAFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-22-9-8-13(11-22)12-23(19(24)25)18-5-3-2-4-15(18)14-6-7-17(21)16(20)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of [2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
[2-(3-chloro-4-fluorophenyl)phenyl]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 362.83 g/mol, XLogP of 4.58, 4 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]-[[(3S)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).