bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate

C28H32Cl2N2O4 — CID 155127069

IUPACbis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate
SMILESCC1(C)C[C@H]([C@@H](OC(=O)/C=C\C(=O)O[C@@H](c2cccc(Cl)c2)[C@H]2CC(C)(C)N2)c2cccc(Cl)c2)N1
InChIInChI=1S/C28H32Cl2N2O4/c1-27(2)15-21(31-27)25(17-7-5-9-19(29)13-17)35-23(33)11-12-24(34)36-26(22-16-28(3,4)32-22)18-8-6-10-20(30)14-18/h5-14,21-22,25-26,31-32H,15-16H2,1-4H3/b12-11-/t21-,22-,25+,26+/m1/s1
InChIKeyNHWQNLAEPYAIGG-VTHJCVBVSA-N
MW531.48 g/mol
LogP5.70
Rot. Bonds8

About bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate

bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate (PubChem CID 155127069) has the molecular formula C28H32Cl2N2O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate
PubChem CID155127069
Molecular FormulaC28H32Cl2N2O4
Molecular Weight531.48 g/mol
Exact Mass530.17
IUPAC Namebis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate
SMILESCC1(C)C[C@H]([C@@H](OC(=O)/C=C\C(=O)O[C@@H](c2cccc(Cl)c2)[C@H]2CC(C)(C)N2)c2cccc(Cl)c2)N1
InChIInChI=1S/C28H32Cl2N2O4/c1-27(2)15-21(31-27)25(17-7-5-9-19(29)13-17)35-23(33)11-12-24(34)36-26(22-16-28(3,4)32-22)18-8-6-10-20(30)14-18/h5-14,21-22,25-26,31-32H,15-16H2,1-4H3/b12-11-/t21-,22-,25+,26+/m1/s1
InChIKeyNHWQNLAEPYAIGG-VTHJCVBVSA-N
XLogP5.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;(S)-(3-chlorophenyl)-(4,4-dimethylazetidin-2-yl)methanol
CID 155127072
(R)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methanol
CID 155126922
(S)-(3-chlorophenyl)-[(3S)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol
CID 163219268
(R)-(3-chlorophenyl)-[(3R)-1-methyl-2-azabicyclo[2.1.1]hexan-3-yl]methanol;hydrochloride
CID 163219237
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 162391381
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
(4,4-dimethylazetidin-2-yl)-(3-fluorophenyl)methanol
CID 155134327
1-[5-[(3-chlorophenyl)-hydroxymethyl]-2-propanoylpyrrolidin-2-yl]propan-1-one
CID 70517621
1-(3-chlorophenyl)-1-(4,4-dimethylcyclohexyl)-N-methylmethanamine
CID 65390440
4-(3-chlorophenoxy)-2,2-dimethylpyrrolidine
CID 116821052
(R)-(4,4-dimethylazetidin-2-yl)-(3-fluorophenyl)methanol;hydrochloride
CID 155126943
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559

Frequently Asked Questions

What is the IUPAC name of bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate?
The IUPAC name of bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate (CID 155127069) is bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate?
The canonical SMILES for bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate is CC1(C)C[C@H]([C@@H](OC(=O)/C=C\C(=O)O[C@@H](c2cccc(Cl)c2)[C@H]2CC(C)(C)N2)c2cccc(Cl)c2)N1.
What is the InChIKey of bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate?
The InChIKey is NHWQNLAEPYAIGG-VTHJCVBVSA-N. The full InChI is InChI=1S/C28H32Cl2N2O4/c1-27(2)15-21(31-27)25(17-7-5-9-19(29)13-17)35-23(33)11-12-24(34)36-26(22-16-28(3,4)32-22)18-8-6-10-20(30)14-18/h5-14,21-22,25-26,31-32H,15-16H2,1-4H3/b12-11-/t21-,22-,25+,26+/m1/s1.
What are the key properties of bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate?
bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate has a molecular weight of 531.48 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(S)-(3-chlorophenyl)-[(2R)-4,4-dimethylazetidin-2-yl]methyl] (Z)-but-2-enedioate is sourced from PubChem (CID 155127069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).