2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

C20H27N3O2 — CID 95292715

IUPAC2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)COc1ccc(CC#N)cc1
InChIInChI=1S/C20H27N3O2/c1-2-22-13-3-5-18(22)19-6-4-14-23(19)20(24)15-25-17-9-7-16(8-10-17)11-12-21/h7-10,18-19H,2-6,11,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyQLCWNFNSHCZHPZ-OALUTQOASA-N
MW341.45 g/mol
LogP2.61
Rot. Bonds6

About 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile

2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (PubChem CID 95292715) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
PubChem CID95292715
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
SMILESCCN1CCC[C@H]1[C@@H]1CCCN1C(=O)COc1ccc(CC#N)cc1
InChIInChI=1S/C20H27N3O2/c1-2-22-13-3-5-18(22)19-6-4-14-23(19)20(24)15-25-17-9-7-16(8-10-17)11-12-21/h7-10,18-19H,2-6,11,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyQLCWNFNSHCZHPZ-OALUTQOASA-N
XLogP2.61
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile with MolForge

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Related Compounds

1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95290603
4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
CID 95315374
2-[3-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 98761490
(3S,6R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-6-methylpiperidine-3-carboxamide
CID 94482510
(2R)-1-[2-(4-ethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922418
methyl (2R)-1-[2-[4-(cyanomethyl)phenoxy]ethyl]pyrrolidine-2-carboxylate
CID 96547821
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 95294095
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119631366
(3R)-1-[2-[4-(cyanomethyl)phenoxy]acetyl]-N-cyclopentylpiperidine-3-sulfonamide
CID 97348821
4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 61344253
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-iodophenoxy)ethanone
CID 55339057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile (CID 95292715) is 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)COc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
The InChIKey is QLCWNFNSHCZHPZ-OALUTQOASA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-22-13-3-5-18(22)19-6-4-14-23(19)20(24)15-25-17-9-7-16(8-10-17)11-12-21/h7-10,18-19H,2-6,11,13-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile?
2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile is sourced from PubChem (CID 95292715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).