(3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile

C28H33Cl2N3O — CID 142916237

IUPAC(3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CN1CCC2(CC1)CC(Cc1ccccc1)CO2
InChIInChI=1S/C28H33Cl2N3O/c29-26-7-6-23(27(30)13-26)16-33-17-24(15-31)25(19-33)18-32-10-8-28(9-11-32)14-22(20-34-28)12-21-4-2-1-3-5-21/h1-7,13,22,24-25H,8-12,14,16-20H2/t22?,24-,25-/m0/s1
InChIKeyIYIRLLATVSOLRU-GARJWBAXSA-N
MW498.50 g/mol
LogP5.68
Rot. Bonds6

About (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile

(3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile (PubChem CID 142916237) has the molecular formula C28H33Cl2N3O and a molecular weight of 498.50 g/mol. Its IUPAC name is (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile
PubChem CID142916237
Molecular FormulaC28H33Cl2N3O
Molecular Weight498.50 g/mol
Exact Mass497.20
IUPAC Name(3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CN1CCC2(CC1)CC(Cc1ccccc1)CO2
InChIInChI=1S/C28H33Cl2N3O/c29-26-7-6-23(27(30)13-26)16-33-17-24(15-31)25(19-33)18-32-10-8-28(9-11-32)14-22(20-34-28)12-21-4-2-1-3-5-21/h1-7,13,22,24-25H,8-12,14,16-20H2/t22?,24-,25-/m0/s1
InChIKeyIYIRLLATVSOLRU-GARJWBAXSA-N
XLogP5.68
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-ethynylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane
CID 142916236
3-benzyl-8-[[(4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-2-carbonitrile
CID 142916191
1-benzyl-3-[(2,4-dichlorophenyl)methyl]piperidin-4-ol
CID 110535833
1-[(2,4-dichlorophenyl)methyl]azetidin-3-amine
CID 65245032
3-[(3-chlorophenyl)methyl]-8-(1H-imidazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 175656729
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
CID 70210983
1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 4991366
3-(bromomethyl)-1-[(2,4-dichlorophenyl)methyl]azetidine
CID 130531229
(3R)-1-benzyl-4-[(3-propan-2-ylphenyl)methyl]pyrrolidine-3-carbonitrile
CID 70849294
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
CID 20694284
8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid
CID 154049999
(3R)-8-[(2-chlorophenyl)methyl]-3-methoxy-1-oxa-8-azaspiro[4.5]decane
CID 97418763

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile (CID 142916237) is (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile is N#C[C@H]1CN(Cc2ccc(Cl)cc2Cl)C[C@@H]1CN1CCC2(CC1)CC(Cc1ccccc1)CO2.
What is the InChIKey of (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile?
The InChIKey is IYIRLLATVSOLRU-GARJWBAXSA-N. The full InChI is InChI=1S/C28H33Cl2N3O/c29-26-7-6-23(27(30)13-26)16-33-17-24(15-31)25(19-33)18-32-10-8-28(9-11-32)14-22(20-34-28)12-21-4-2-1-3-5-21/h1-7,13,22,24-25H,8-12,14,16-20H2/t22?,24-,25-/m0/s1.
What are the key properties of (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile?
(3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile has a molecular weight of 498.50 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(3-benzyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]-1-[(2,4-dichlorophenyl)methyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 142916237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).