[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid

C20H21N3O2 — CID 121411288

IUPAC[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@@H](CN(C(=O)O)c2ccccc2-c2cccc(C#N)c2)C1
InChIInChI=1S/C20H21N3O2/c1-22-10-9-16(13-22)14-23(20(24)25)19-8-3-2-7-18(19)17-6-4-5-15(11-17)12-21/h2-8,11,16H,9-10,13-14H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyXXQWOYHIHJDAOW-MRXNPFEDSA-N
MW335.41 g/mol
LogP3.66
Rot. Bonds4

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

[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (PubChem CID 121411288) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
PubChem CID121411288
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid
SMILESCN1CC[C@@H](CN(C(=O)O)c2ccccc2-c2cccc(C#N)c2)C1
InChIInChI=1S/C20H21N3O2/c1-22-10-9-16(13-22)14-23(20(24)25)19-8-3-2-7-18(19)17-6-4-5-15(11-17)12-21/h2-8,11,16H,9-10,13-14H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyXXQWOYHIHJDAOW-MRXNPFEDSA-N
XLogP3.66
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The IUPAC name of [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid (CID 121411288) is [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The canonical SMILES for [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is CN1CC[C@@H](CN(C(=O)O)c2ccccc2-c2cccc(C#N)c2)C1.
What is the InChIKey of [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
The InChIKey is XXQWOYHIHJDAOW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-22-10-9-16(13-22)14-23(20(24)25)19-8-3-2-7-18(19)17-6-4-5-15(11-17)12-21/h2-8,11,16H,9-10,13-14H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid?
[2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid has a molecular weight of 335.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanophenyl)phenyl]-[[(3R)-1-methylpyrrolidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 121411288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).