2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile

C19H18N2O3 — CID 111561741

IUPAC2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C(=O)N2CC[C@@H](O)C2)c1
InChIInChI=1S/C19H18N2O3/c20-11-15-4-1-2-5-16(15)13-24-18-7-3-6-14(10-18)19(23)21-9-8-17(22)12-21/h1-7,10,17,22H,8-9,12-13H2/t17-/m1/s1
InChIKeyXMSZCQKFRPIXFC-QGZVFWFLSA-N
MW322.36 g/mol
LogP2.34
Rot. Bonds4

About 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile

2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile (PubChem CID 111561741) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
PubChem CID111561741
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1cccc(C(=O)N2CC[C@@H](O)C2)c1
InChIInChI=1S/C19H18N2O3/c20-11-15-4-1-2-5-16(15)13-24-18-7-3-6-14(10-18)19(23)21-9-8-17(22)12-21/h1-7,10,17,22H,8-9,12-13H2/t17-/m1/s1
InChIKeyXMSZCQKFRPIXFC-QGZVFWFLSA-N
XLogP2.34
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 110903789
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 111561150
2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60580612
2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile
CID 167876988
4-[[3-(4-hydroxypiperidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 111425141
2-[2-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 111561000
[3-[(E)-1-aminoprop-1-enoxy]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 142302216
azepan-1-yl-[3-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 100749219
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
4-[[3-(3-methylpyrrolidine-1-carbonyl)phenyl]methoxy]benzonitrile
CID 86957431
(3-aminopyrrolidin-1-yl)-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 146081197
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile (CID 111561741) is 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1cccc(C(=O)N2CC[C@@H](O)C2)c1.
What is the InChIKey of 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The InChIKey is XMSZCQKFRPIXFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N2O3/c20-11-15-4-1-2-5-16(15)13-24-18-7-3-6-14(10-18)19(23)21-9-8-17(22)12-21/h1-7,10,17,22H,8-9,12-13H2/t17-/m1/s1.
What are the key properties of 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile has a molecular weight of 322.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 111561741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).