1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione

C18H25ClN2O4 — CID 154985863

IUPAC1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione
SMILESCC(C)(C)OC(O)N(CCCl)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(24)20(10-9-19)14-11-15(22)21(16(14)23)12-13-7-5-4-6-8-13/h4-8,14,17,24H,9-12H2,1-3H3
InChIKeyVXTISWNIBMMOJH-UHFFFAOYSA-N
MW368.86 g/mol
LogP1.95
Rot. Bonds7

About 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione

1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione (PubChem CID 154985863) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione
PubChem CID154985863
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione
SMILESCC(C)(C)OC(O)N(CCCl)C1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(24)20(10-9-19)14-11-15(22)21(16(14)23)12-13-7-5-4-6-8-13/h4-8,14,17,24H,9-12H2,1-3H3
InChIKeyVXTISWNIBMMOJH-UHFFFAOYSA-N
XLogP1.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-benzyl-3-(dipropylamino)pyrrolidine-2,5-dione
CID 945717
(3S,4S)-1-benzyl-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-4-(trifluoromethyl)piperidine-2,6-dione
CID 139188973
N-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-N-oxidoheptanamide
CID 2006792
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
[(3R)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]azanium
CID 7456285
1-benzyl-3-[(2-chloro-6-fluorophenyl)methyl-methylamino]pyrrolidine-2,5-dione
CID 42897610
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482294
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
tert-butyl N-[(2R)-1-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-3-oxobutan-2-yl]carbamate
CID 157241355
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
1-benzyl-3-ethylsulfanylpyrrolidine-2,5-dione
CID 132966694

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione?
The IUPAC name of 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione (CID 154985863) is 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione?
The canonical SMILES for 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione is CC(C)(C)OC(O)N(CCCl)C1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione?
The InChIKey is VXTISWNIBMMOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-18(2,3)25-17(24)20(10-9-19)14-11-15(22)21(16(14)23)12-13-7-5-4-6-8-13/h4-8,14,17,24H,9-12H2,1-3H3.
What are the key properties of 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione?
1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione has a molecular weight of 368.86 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-chloroethyl-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pyrrolidine-2,5-dione is sourced from PubChem (CID 154985863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).